(9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylindazol-4-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C63H62F5N19O6 — CID 158255979

IUPAC(9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylindazol-4-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1ccc2c(NC(=O)N3c4nc(C(=O)C[C@@H]5CC5(F)F)ccc4N4CC[C@H]3C4)n[nH]c2n1.Cn1ncc2c(NC(=O)N3c4nc(C(=O)CCC(F)(F)F)ccc4N4CC[C@H]3C4)cccc21.O=C(CC1CC1)c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1
InChIInChI=1S/C22H21F3N6O2.C22H21F2N7O2.C19H20N6O2/c1-29-17-4-2-3-15(14(17)11-26-29)28-21(33)31-13-8-10-30(12-13)18-6-5-16(27-20(18)31)19(32)7-9-22(23,24)25;1-11-2-3-14-18(25-11)28-29-19(14)27-21(33)31-13-6-7-30(10-13)16-5-4-15(26-20(16)31)17(32)8-12-9-22(12,23)24;26-16(9-12-1-2-12)14-3-4-15-18(22-14)25(13-5-8-24(15)11-13)19(27)23-17-10-20-6-7-21-17/h2-6,11,13H,7-10,12H2,1H3,(H,28,33);2-5,12-13H,6-10H2,1H3,(H2,25,27,28,29,33);3-4,6-7,10,12-13H,1-2,5,8-9,11H2,(H,21,23,27)/t13-;12-,13+;13-/m010/s1
InChIKeyGHHDQSISOYEWFY-YBGUXDLCSA-N
MW1276.31 g/mol
LogP10.13
Rot. Bonds12

About (9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylindazol-4-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylindazol-4-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 158255979) has the molecular formula C63H62F5N19O6 and a molecular weight of 1276.31 g/mol. Its IUPAC name is (9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylindazol-4-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylindazol-4-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID158255979
Molecular FormulaC63H62F5N19O6
Molecular Weight1276.31 g/mol
Exact Mass1275.51
IUPAC Name(9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylindazol-4-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1ccc2c(NC(=O)N3c4nc(C(=O)C[C@@H]5CC5(F)F)ccc4N4CC[C@H]3C4)n[nH]c2n1.Cn1ncc2c(NC(=O)N3c4nc(C(=O)CCC(F)(F)F)ccc4N4CC[C@H]3C4)cccc21.O=C(CC1CC1)c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1
InChIInChI=1S/C22H21F3N6O2.C22H21F2N7O2.C19H20N6O2/c1-29-17-4-2-3-15(14(17)11-26-29)28-21(33)31-13-8-10-30(12-13)18-6-5-16(27-20(18)31)19(32)7-9-22(23,24)25;1-11-2-3-14-18(25-11)28-29-19(14)27-21(33)31-13-6-7-30(10-13)16-5-4-15(26-20(16)31)17(32)8-12-9-22(12,23)24;26-16(9-12-1-2-12)14-3-4-15-18(22-14)25(13-5-8-24(15)11-13)19(27)23-17-10-20-6-7-21-17/h2-6,11,13H,7-10,12H2,1H3,(H,28,33);2-5,12-13H,6-10H2,1H3,(H2,25,27,28,29,33);3-4,6-7,10,12-13H,1-2,5,8-9,11H2,(H,21,23,27)/t13-;12-,13+;13-/m010/s1
InChIKeyGHHDQSISOYEWFY-YBGUXDLCSA-N
XLogP10.13
TPSA281.79 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001276.31
LogP ≤ 510.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze (9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylindazol-4-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Related Compounds

azepan-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;bis(piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone)
CID 157162758
(9S)-N-(5-chloro-2-pyridinyl)-5-(2-cyclopropylacetyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrazol-5-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrimidin-4-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 157292976
(9S)-N-(4-acetamido-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-[5-(methylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-(7H-purin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 157319553
(9S)-N-(3H-benzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methoxyacetyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 157414797
(9S)-5-N-(cyclopropylmethyl)-8-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-[2-(dimethylamino)-2-oxoethyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-(5-hydroxypentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylindazol-4-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 157991447
(3,3-difluoropiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(4-fluoro-4-methylpiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(4-methylpiperazin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone
CID 157997463
2-[2-[2-(cyclopropylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(2-ethoxypyrimidin-5-yl)-1H-imidazo[4,5-b]pyridin-6-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(2-propan-2-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(5-ethyl-1H-pyrazol-3-yl)-2-[2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-[2-(4-methylcyclohexa-2,4-dien-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone
CID 158025165
2-[2-[2-(cyclopropylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(2-ethoxypyrimidin-5-yl)-1H-imidazo[4,5-b]pyridin-6-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-6-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(2-propan-2-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(5-ethyl-1H-pyrazol-3-yl)-2-[2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-[2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone
CID 158423723
imidazo[1,2-a]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-indol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;tris((6-methylimidazo[1,2-b]pyridazin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone);(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-pyrrolo[2,3-b]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-pyrrolo[3,2-b]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-pyrrolo[2,3-c]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 158614349
(9S)-5-(2-cyclopropylacetyl)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-3-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 158654019
2,2-difluorocyclopropan-1-amine;bis((9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane
CID 158655031
(1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide
CID 158741873

Frequently Asked Questions

What is the IUPAC name of (9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylindazol-4-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylindazol-4-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 158255979) is (9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylindazol-4-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylindazol-4-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylindazol-4-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1ccc2c(NC(=O)N3c4nc(C(=O)C[C@@H]5CC5(F)F)ccc4N4CC[C@H]3C4)n[nH]c2n1.Cn1ncc2c(NC(=O)N3c4nc(C(=O)CCC(F)(F)F)ccc4N4CC[C@H]3C4)cccc21.O=C(CC1CC1)c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1.
What is the InChIKey of (9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylindazol-4-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is GHHDQSISOYEWFY-YBGUXDLCSA-N. The full InChI is InChI=1S/C22H21F3N6O2.C22H21F2N7O2.C19H20N6O2/c1-29-17-4-2-3-15(14(17)11-26-29)28-21(33)31-13-8-10-30(12-13)18-6-5-16(27-20(18)31)19(32)7-9-22(23,24)25;1-11-2-3-14-18(25-11)28-29-19(14)27-21(33)31-13-6-7-30(10-13)16-5-4-15(26-20(16)31)17(32)8-12-9-22(12,23)24;26-16(9-12-1-2-12)14-3-4-15-18(22-14)25(13-5-8-24(15)11-13)19(27)23-17-10-20-6-7-21-17/h2-6,11,13H,7-10,12H2,1H3,(H,28,33);2-5,12-13H,6-10H2,1H3,(H2,25,27,28,29,33);3-4,6-7,10,12-13H,1-2,5,8-9,11H2,(H,21,23,27)/t13-;12-,13+;13-/m010/s1.
What are the key properties of (9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylindazol-4-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylindazol-4-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1276.31 g/mol, XLogP of 10.13, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylindazol-4-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 158255979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).