(3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)oxan-3-amine;(3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine;methane;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine

C98H106F11N29O2 — CID 157236396

IUPAC(3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)oxan-3-amine;(3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine;methane;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
SMILESC.Cc1cc2nc3c(cn2n1)CN([C@H]1COC(c2cc(F)ccc2F)[C@@H](N)C1)C3.Cc1nc2ncc3c(n2n1)CN([C@H]1CCC(c2cc(F)ccc2F)[C@@H](N)C1)C3.Cc1nc2ncc3c(n2n1)CN([C@H]1COC(c2cc(F)ccc2F)[C@@H](N)C1)C3.N[C@H]1C[C@@H](N2Cc3nn4nccnc4c3C2)CCC1c1cc(F)c(F)cc1F.N[C@H]1C[C@@H](N2Cc3nn4nccnc4c3C2)CCC1c1cc(F)ccc1F
InChIInChI=1S/C20H22F2N6.C20H21F2N5O.C19H19F3N6.C19H20F2N6O.C19H20F2N6.CH4/c1-11-25-20-24-8-12-9-27(10-19(12)28(20)26-11)14-3-4-15(18(23)7-14)16-6-13(21)2-5-17(16)22;1-11-4-19-24-18-9-26(7-12(18)8-27(19)25-11)14-6-17(23)20(28-10-14)15-5-13(21)2-3-16(15)22;20-14-7-16(22)15(21)6-12(14)11-2-1-10(5-17(11)23)27-8-13-18(9-27)26-28-19(13)24-3-4-25-28;1-10-24-19-23-6-11-7-26(8-17(11)27(19)25-10)13-5-16(22)18(28-9-13)14-4-12(20)2-3-15(14)21;20-11-1-4-16(21)14(7-11)13-3-2-12(8-17(13)22)26-9-15-18(10-26)25-27-19(15)23-5-6-24-27;/h2,5-6,8,14-15,18H,3-4,7,9-10,23H2,1H3;2-5,8,14,17,20H,6-7,9-10,23H2,1H3;3-4,6-7,10-11,17H,1-2,5,8-9,23H2;2-4,6,13,16,18H,5,7-9,22H2,1H3;1,4-7,12-13,17H,2-3,8-10,22H2;1H4/t14-,15?,18-;14-,17+,20?;10-,11?,17-;13-,16+,18?;12-,13?,17-;/m01010./s1
InChIKeyAURMLBOSBDRQPR-FSLJUTEXSA-N
MW1931.10 g/mol
LogP12.60
Rot. Bonds10

About (3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)oxan-3-amine;(3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine;methane;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine

(3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)oxan-3-amine;(3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine;methane;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine (PubChem CID 157236396) has the molecular formula C98H106F11N29O2 and a molecular weight of 1931.10 g/mol. Its IUPAC name is (3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)oxan-3-amine;(3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine;methane;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine.

Molecular Properties

Compound Name(3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)oxan-3-amine;(3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine;methane;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
PubChem CID157236396
Molecular FormulaC98H106F11N29O2
Molecular Weight1931.10 g/mol
Exact Mass1929.89
IUPAC Name(3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)oxan-3-amine;(3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine;methane;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
SMILESC.Cc1cc2nc3c(cn2n1)CN([C@H]1COC(c2cc(F)ccc2F)[C@@H](N)C1)C3.Cc1nc2ncc3c(n2n1)CN([C@H]1CCC(c2cc(F)ccc2F)[C@@H](N)C1)C3.Cc1nc2ncc3c(n2n1)CN([C@H]1COC(c2cc(F)ccc2F)[C@@H](N)C1)C3.N[C@H]1C[C@@H](N2Cc3nn4nccnc4c3C2)CCC1c1cc(F)c(F)cc1F.N[C@H]1C[C@@H](N2Cc3nn4nccnc4c3C2)CCC1c1cc(F)ccc1F
InChIInChI=1S/C20H22F2N6.C20H21F2N5O.C19H19F3N6.C19H20F2N6O.C19H20F2N6.CH4/c1-11-25-20-24-8-12-9-27(10-19(12)28(20)26-11)14-3-4-15(18(23)7-14)16-6-13(21)2-5-17(16)22;1-11-4-19-24-18-9-26(7-12(18)8-27(19)25-11)14-6-17(23)20(28-10-14)15-5-13(21)2-3-16(15)22;20-14-7-16(22)15(21)6-12(14)11-2-1-10(5-17(11)23)27-8-13-18(9-27)26-28-19(13)24-3-4-25-28;1-10-24-19-23-6-11-7-26(8-17(11)27(19)25-10)13-5-16(22)18(28-9-13)14-4-12(20)2-3-15(14)21;20-11-1-4-16(21)14(7-11)13-3-2-12(8-17(13)22)26-9-15-18(10-26)25-27-19(15)23-5-6-24-27;/h2,5-6,8,14-15,18H,3-4,7,9-10,23H2,1H3;2-5,8,14,17,20H,6-7,9-10,23H2,1H3;3-4,6-7,10-11,17H,1-2,5,8-9,23H2;2-4,6,13,16,18H,5,7-9,22H2,1H3;1,4-7,12-13,17H,2-3,8-10,22H2;1H4/t14-,15?,18-;14-,17+,20?;10-,11?,17-;13-,16+,18?;12-,13?,17-;/m01010./s1
InChIKeyAURMLBOSBDRQPR-FSLJUTEXSA-N
XLogP12.60
TPSA367.27 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds10
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001931.10
LogP ≤ 512.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)oxan-3-amine;(3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine;methane;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[[4-[3-[[2-[[[4-[3-[[2-[[3-[[2-[(2-fluoro-2-methylpropoxy)-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]methoxy-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]oxolan-2-yl]methylamino]-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]oxolan-2-yl]methylamino]-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide
CID 91050275
(2S,6S)-2-methyl-6-(1H-pyrazol-5-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine;3-[2-[(3S,5S)-3-methyl-5-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;3-[2-[(3R,5R)-3-methyl-5-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;(2S,6S)-2-methyl-6-(2H-pyrrol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine;(2R,6R)-2-methyl-6-(2H-pyrrol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine
CID 157746318
azane;5-(1-ethylpyrazol-4-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)triazolo[4,5-b]pyrazine;3-(indolizin-6-ylmethyl)-5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;3-(indolizin-6-ylmethyl)-5-(1-propan-2-ylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(indolizin-6-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;3-N-[(1S)-1-[3-(methoxymethyl)indolizin-6-yl]ethyl]-5-(1-methylpyrazol-4-yl)pyrazine-2,3-diamine;5-(1-methylpyrazol-4-yl)-3-[[3-(propan-2-yloxymethyl)indolizin-6-yl]methyl]triazolo[4,5-b]pyrazine
CID 158080952
6-tert-butyl-1-cyclopentylpyrazolo[3,4-d]pyrimidine;6-tert-butyl-1-(1,1-difluoropropyl)pyrazolo[4,3-c]pyridine;6-tert-butyl-1-(1,1-difluoropropyl)pyrazolo[3,4-d]pyrimidine;2-tert-butyl-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;2-tert-butyl-4-(2-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;2-tert-butyl-4-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;2-tert-butyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;methane
CID 158483810
CID 158792806
CID 158792806
5-(1-ethylpyrazol-4-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)triazolo[4,5-b]pyrazine;3-(indolizin-6-ylmethyl)-5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;3-(indolizin-6-ylmethyl)-5-(1-propan-2-ylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(indolizin-6-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;3-[(1S)-1-[3-(methoxymethyl)indolizin-6-yl]ethyl]-5-(1-methylpyrazol-4-yl)-1,2-dihydrotriazolo[4,5-b]pyrazine;5-(1-methylpyrazol-4-yl)-3-[[3-(propan-2-yloxymethyl)indolizin-6-yl]methyl]triazolo[4,5-b]pyrazine
CID 158883797
CID 160353973
CID 160353973
bis((2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine);(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine
CID 160578663
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(1-methyltetrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine;(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine
CID 160981363
6-tert-butyl-1-cyclopentylpyrazolo[3,4-d]pyrimidine;6-tert-butyl-1-(1,1-difluoropropyl)pyrazolo[3,4-d]pyrimidine;6-tert-butyl-1-(1,1-difluoropropyl)pyrrolo[3,2-c]pyridine;2-tert-butyl-4-(2-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;2-tert-butyl-4-methyl-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;2-tert-butyl-4-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-tert-butyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine
CID 161710590
3-(Indolizin-6-ylmethyl)-5-(1-propan-2-ylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(indolizin-6-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;5-(1-methylpyrazol-4-yl)-3-[[3-(propan-2-yloxymethyl)indolizin-6-yl]methyl]triazolo[4,5-b]pyrazine
CID 161865811
CID 162211054
CID 162211054

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)oxan-3-amine;(3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine;methane;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The IUPAC name of (3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)oxan-3-amine;(3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine;methane;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine (CID 157236396) is (3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)oxan-3-amine;(3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine;methane;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine.
What is the SMILES notation for (3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)oxan-3-amine;(3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine;methane;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The canonical SMILES for (3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)oxan-3-amine;(3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine;methane;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine is C.Cc1cc2nc3c(cn2n1)CN([C@H]1COC(c2cc(F)ccc2F)[C@@H](N)C1)C3.Cc1nc2ncc3c(n2n1)CN([C@H]1CCC(c2cc(F)ccc2F)[C@@H](N)C1)C3.Cc1nc2ncc3c(n2n1)CN([C@H]1COC(c2cc(F)ccc2F)[C@@H](N)C1)C3.N[C@H]1C[C@@H](N2Cc3nn4nccnc4c3C2)CCC1c1cc(F)c(F)cc1F.N[C@H]1C[C@@H](N2Cc3nn4nccnc4c3C2)CCC1c1cc(F)ccc1F.
What is the InChIKey of (3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)oxan-3-amine;(3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine;methane;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The InChIKey is AURMLBOSBDRQPR-FSLJUTEXSA-N. The full InChI is InChI=1S/C20H22F2N6.C20H21F2N5O.C19H19F3N6.C19H20F2N6O.C19H20F2N6.CH4/c1-11-25-20-24-8-12-9-27(10-19(12)28(20)26-11)14-3-4-15(18(23)7-14)16-6-13(21)2-5-17(16)22;1-11-4-19-24-18-9-26(7-12(18)8-27(19)25-11)14-6-17(23)20(28-10-14)15-5-13(21)2-3-16(15)22;20-14-7-16(22)15(21)6-12(14)11-2-1-10(5-17(11)23)27-8-13-18(9-27)26-28-19(13)24-3-4-25-28;1-10-24-19-23-6-11-7-26(8-17(11)27(19)25-10)13-5-16(22)18(28-9-13)14-4-12(20)2-3-15(14)21;20-11-1-4-16(21)14(7-11)13-3-2-12(8-17(13)22)26-9-15-18(10-26)25-27-19(15)23-5-6-24-27;/h2,5-6,8,14-15,18H,3-4,7,9-10,23H2,1H3;2-5,8,14,17,20H,6-7,9-10,23H2,1H3;3-4,6-7,10-11,17H,1-2,5,8-9,23H2;2-4,6,13,16,18H,5,7-9,22H2,1H3;1,4-7,12-13,17H,2-3,8-10,22H2;1H4/t14-,15?,18-;14-,17+,20?;10-,11?,17-;13-,16+,18?;12-,13?,17-;/m01010./s1.
What are the key properties of (3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)oxan-3-amine;(3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine;methane;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
(3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)oxan-3-amine;(3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine;methane;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine has a molecular weight of 1931.10 g/mol, XLogP of 12.60, 10 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)oxan-3-amine;(3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine;methane;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine;trans-(1S,5S)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine is sourced from PubChem (CID 157236396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).