[(3R,4S)-3-amino-4-methoxycyclohexyl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindol-5-yl]methanone;tert-butyl N-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;tert-butyl N-[(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;bis(2,2,2-trifluoroacetic acid)

C122H142F6N20O16 — CID 161187096

IUPAC[(3R,4S)-3-amino-4-methoxycyclohexyl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindol-5-yl]methanone;tert-butyl N-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;tert-butyl N-[(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;bis(2,2,2-trifluoroacetic acid)
SMILESCO[C@@H]1CCN(C(=O)c2ccc3c(c2)cc(-c2cc4cccnc4n2CC2CC2)n3C)C[C@@H]1N.CO[C@@H]1CCN(C(=O)c2ccc3c(c2)cc(-c2cc4cccnc4n2CC2CC2)n3C)C[C@@H]1NC(=O)OC(C)(C)C.CO[C@H]1CCC(C(=O)c2ccc3c(c2)nc(-c2cc4cccnc4n2CC2CC2)n3C)C[C@H]1N.CO[C@H]1CCN(C(=O)c2ccc3c(c2)cc(-c2cc4cccnc4n2CC2CC2)n3C)C[C@H]1NC(=O)OC(C)(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/2C32H39N5O4.2C27H31N5O2.2C2HF3O2/c2*1-32(2,3)41-31(39)34-24-19-36(14-12-28(24)40-5)30(38)22-10-11-25-23(15-22)17-26(35(25)4)27-16-21-7-6-13-33-29(21)37(27)18-20-8-9-20;1-31-22-9-7-18(25(33)17-8-10-24(34-2)20(28)12-17)13-21(22)30-27(31)23-14-19-4-3-11-29-26(19)32(23)15-16-5-6-16;1-30-22-8-7-19(27(33)31-11-9-25(34-2)21(28)16-31)12-20(22)14-23(30)24-13-18-4-3-10-29-26(18)32(24)15-17-5-6-17;2*3-2(4,5)1(6)7/h2*6-7,10-11,13,15-17,20,24,28H,8-9,12,14,18-19H2,1-5H3,(H,34,39);3-4,7,9,11,13-14,16-17,20,24H,5-6,8,10,12,15,28H2,1-2H3;3-4,7-8,10,12-14,17,21,25H,5-6,9,11,15-16,28H2,1-2H3;2*(H,6,7)/t2*24-,28+;17?,20-,24+;21-,25+;;/m1010../s1
InChIKeyNALBGDMWWCQGFL-SXJZVHCQSA-N
MW2258.59 g/mol
LogP20.10
Rot. Bonds23

About [(3R,4S)-3-amino-4-methoxycyclohexyl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindol-5-yl]methanone;tert-butyl N-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;tert-butyl N-[(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;bis(2,2,2-trifluoroacetic acid)

[(3R,4S)-3-amino-4-methoxycyclohexyl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindol-5-yl]methanone;tert-butyl N-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;tert-butyl N-[(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 161187096) has the molecular formula C122H142F6N20O16 and a molecular weight of 2258.59 g/mol. Its IUPAC name is [(3R,4S)-3-amino-4-methoxycyclohexyl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindol-5-yl]methanone;tert-butyl N-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;tert-butyl N-[(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[(3R,4S)-3-amino-4-methoxycyclohexyl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindol-5-yl]methanone;tert-butyl N-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;tert-butyl N-[(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;bis(2,2,2-trifluoroacetic acid)
PubChem CID161187096
Molecular FormulaC122H142F6N20O16
Molecular Weight2258.59 g/mol
Exact Mass2257.08
IUPAC Name[(3R,4S)-3-amino-4-methoxycyclohexyl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindol-5-yl]methanone;tert-butyl N-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;tert-butyl N-[(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;bis(2,2,2-trifluoroacetic acid)
SMILESCO[C@@H]1CCN(C(=O)c2ccc3c(c2)cc(-c2cc4cccnc4n2CC2CC2)n3C)C[C@@H]1N.CO[C@@H]1CCN(C(=O)c2ccc3c(c2)cc(-c2cc4cccnc4n2CC2CC2)n3C)C[C@@H]1NC(=O)OC(C)(C)C.CO[C@H]1CCC(C(=O)c2ccc3c(c2)nc(-c2cc4cccnc4n2CC2CC2)n3C)C[C@H]1N.CO[C@H]1CCN(C(=O)c2ccc3c(c2)cc(-c2cc4cccnc4n2CC2CC2)n3C)C[C@H]1NC(=O)OC(C)(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/2C32H39N5O4.2C27H31N5O2.2C2HF3O2/c2*1-32(2,3)41-31(39)34-24-19-36(14-12-28(24)40-5)30(38)22-10-11-25-23(15-22)17-26(35(25)4)27-16-21-7-6-13-33-29(21)37(27)18-20-8-9-20;1-31-22-9-7-18(25(33)17-8-10-24(34-2)20(28)12-17)13-21(22)30-27(31)23-14-19-4-3-11-29-26(19)32(23)15-16-5-6-16;1-30-22-8-7-19(27(33)31-11-9-25(34-2)21(28)16-31)12-20(22)14-23(30)24-13-18-4-3-10-29-26(18)32(24)15-17-5-6-17;2*3-2(4,5)1(6)7/h2*6-7,10-11,13,15-17,20,24,28H,8-9,12,14,18-19H2,1-5H3,(H,34,39);3-4,7,9,11,13-14,16-17,20,24H,5-6,8,10,12,15,28H2,1-2H3;3-4,7-8,10,12-14,17,21,25H,5-6,9,11,15-16,28H2,1-2H3;2*(H,6,7)/t2*24-,28+;17?,20-,24+;21-,25+;;/m1010../s1
InChIKeyNALBGDMWWCQGFL-SXJZVHCQSA-N
XLogP20.10
TPSA422.11 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds23
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002258.59
LogP ≤ 520.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Analyze [(3R,4S)-3-amino-4-methoxycyclohexyl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindol-5-yl]methanone;tert-butyl N-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;tert-butyl N-[(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

tert-butyl 4-[[5-[(3S,4S)-4-fluoro-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-7-imidazo[1,2-a]pyrazin-3-yl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-[(3R,4R)-4-fluoro-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-7-imidazo[1,2-a]pyrazin-3-yl-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-imidazo[1,2-a]pyrazin-3-yl-3-oxo-4-[[5-[(3R)-3,4,4-trifluoro-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-1H-isoindole-2-carboxylate;7-[[5-[(3R,4R)-4-fluoro-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-4-imidazo[1,2-a]pyrazin-3-yl-2,3-dihydroisoindol-1-one;7-[[5-[(3S,4S)-4-fluoro-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-4-imidazo[1,2-a]pyrazin-3-yl-2,3-dihydroisoindol-1-one
CID 157510080
[(3R,4S)-3-amino-4-ethoxypiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone;[(3S,4S)-3-amino-4-methoxypiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone;[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone;[(2R,5S)-5-amino-2-methylpiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methyl-7-(trifluoromethyl)benzimidazol-5-yl]methanone;hydrochloride
CID 157514589
N-(2-methoxyethyl)-N-methyl-4-[[5-(1-methylidene-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide;5-[8-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[4-(1-propan-2-ylpiperidin-4-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one
CID 158117159
2,6-difluoro-N-[(2S)-1-[8-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide;2,6-difluoro-N-[(2S)-1-[8-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]-3-oxobutan-2-yl]-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzamide;2,6-difluoro-N-[(2S)-1-[8-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzamide;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
CID 158206586
N-(cyclopropylmethyl)-4-[[5-(2-oxo-1H-pyridin-4-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide;N-(oxolan-2-ylmethyl)-4-[[5-(2-oxo-1H-pyridin-4-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide;4-[[5-(2-oxo-1H-pyridin-4-yl)imidazo[1,2-a]pyridin-8-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;4-[8-[4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one
CID 159397925
[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]-[(3R,4S)-3-ethyl-4-methoxycyclohexyl]methanone;[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]-[(3S,4R)-4-methoxy-3-methylcyclohexyl]methanone;[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]-[(3R,4S)-4-methoxy-3-methylcyclohexyl]methanone;[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindol-5-yl]-[(3S,4R)-3-ethyl-4-methoxycyclohexyl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 161697562
methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoate
CID 162088685
CID 165078715
CID 165078715
(1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide
CID 167551891
2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetic acid;(4R)-1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-4-methyloct-7-en-3-one;2-O-tert-butyl 3-O-ethyl (1R,3S,5R)-5-[(4R)-4-methyl-3-oxooct-7-enyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;tert-butyl (1R,3S,5R)-5-[(4R)-4-methyl-3-oxooct-7-enyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;3,6-dimethylpyridin-2-amine;(4R)-4-methyl-1-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]oct-7-en-3-one;(1R,3S,5R)-5-[(4R)-4-methyl-3-oxooct-7-enyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 167691338
bis(tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one
CID 157459230
bis(tert-butyl 4-[[5-[(3S,4S)-4-fluoro-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-7-imidazo[1,2-a]pyrazin-3-yl-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 4-[[5-[(3R,4R)-4-fluoro-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-7-imidazo[1,2-a]pyrazin-3-yl-3-oxo-1H-isoindole-2-carboxylate;ethane;7-[[5-[(3R,4R)-4-fluoro-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-4-imidazo[1,2-a]pyrazin-3-yl-2,3-dihydroisoindol-1-one;7-[[5-[(3S,4S)-4-fluoro-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-4-imidazo[1,2-a]pyrazin-3-yl-2,3-dihydroisoindol-1-one
CID 157501700

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-amino-4-methoxycyclohexyl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindol-5-yl]methanone;tert-butyl N-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;tert-butyl N-[(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [(3R,4S)-3-amino-4-methoxycyclohexyl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindol-5-yl]methanone;tert-butyl N-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;tert-butyl N-[(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;bis(2,2,2-trifluoroacetic acid) (CID 161187096) is [(3R,4S)-3-amino-4-methoxycyclohexyl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindol-5-yl]methanone;tert-butyl N-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;tert-butyl N-[(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [(3R,4S)-3-amino-4-methoxycyclohexyl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindol-5-yl]methanone;tert-butyl N-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;tert-butyl N-[(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [(3R,4S)-3-amino-4-methoxycyclohexyl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindol-5-yl]methanone;tert-butyl N-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;tert-butyl N-[(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;bis(2,2,2-trifluoroacetic acid) is CO[C@@H]1CCN(C(=O)c2ccc3c(c2)cc(-c2cc4cccnc4n2CC2CC2)n3C)C[C@@H]1N.CO[C@@H]1CCN(C(=O)c2ccc3c(c2)cc(-c2cc4cccnc4n2CC2CC2)n3C)C[C@@H]1NC(=O)OC(C)(C)C.CO[C@H]1CCC(C(=O)c2ccc3c(c2)nc(-c2cc4cccnc4n2CC2CC2)n3C)C[C@H]1N.CO[C@H]1CCN(C(=O)c2ccc3c(c2)cc(-c2cc4cccnc4n2CC2CC2)n3C)C[C@H]1NC(=O)OC(C)(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [(3R,4S)-3-amino-4-methoxycyclohexyl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindol-5-yl]methanone;tert-butyl N-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;tert-butyl N-[(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NALBGDMWWCQGFL-SXJZVHCQSA-N. The full InChI is InChI=1S/2C32H39N5O4.2C27H31N5O2.2C2HF3O2/c2*1-32(2,3)41-31(39)34-24-19-36(14-12-28(24)40-5)30(38)22-10-11-25-23(15-22)17-26(35(25)4)27-16-21-7-6-13-33-29(21)37(27)18-20-8-9-20;1-31-22-9-7-18(25(33)17-8-10-24(34-2)20(28)12-17)13-21(22)30-27(31)23-14-19-4-3-11-29-26(19)32(23)15-16-5-6-16;1-30-22-8-7-19(27(33)31-11-9-25(34-2)21(28)16-31)12-20(22)14-23(30)24-13-18-4-3-10-29-26(18)32(24)15-17-5-6-17;2*3-2(4,5)1(6)7/h2*6-7,10-11,13,15-17,20,24,28H,8-9,12,14,18-19H2,1-5H3,(H,34,39);3-4,7,9,11,13-14,16-17,20,24H,5-6,8,10,12,15,28H2,1-2H3;3-4,7-8,10,12-14,17,21,25H,5-6,9,11,15-16,28H2,1-2H3;2*(H,6,7)/t2*24-,28+;17?,20-,24+;21-,25+;;/m1010../s1.
What are the key properties of [(3R,4S)-3-amino-4-methoxycyclohexyl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindol-5-yl]methanone;tert-butyl N-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;tert-butyl N-[(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;bis(2,2,2-trifluoroacetic acid)?
[(3R,4S)-3-amino-4-methoxycyclohexyl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindol-5-yl]methanone;tert-butyl N-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;tert-butyl N-[(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 2258.59 g/mol, XLogP of 20.10, 23 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-amino-4-methoxycyclohexyl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindol-5-yl]methanone;tert-butyl N-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;tert-butyl N-[(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylindole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 161187096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).