(1S,2S,3S,14R)-7-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-8-fluoro-3-methyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one

C27H28F5N7O2 — CID 177333995

IUPAC(1S,2S,3S,14R)-7-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-8-fluoro-3-methyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one
SMILESC[C@@H]1Oc2nc(-c3cc(N)c(F)c(F)c3CC(F)F)c(F)c(NCc3ccn(C)n3)c2C(=O)N2C[C@H]3CC[C@H](N3)[C@@H]12
InChIInChI=1S/C27H28F5N7O2/c1-11-25-17-4-3-13(35-17)10-39(25)27(40)19-24(34-9-12-5-6-38(2)37-12)22(32)23(36-26(19)41-11)15-7-16(33)21(31)20(30)14(15)8-18(28)29/h5-7,11,13,17-18,25,35H,3-4,8-10,33H2,1-2H3,(H,34,36)/t11-,13+,17-,25+/m0/s1
InChIKeyBOGOIYMNDMPJHB-YLXDUTKWSA-N
MW577.56 g/mol
LogP3.63
Rot. Bonds6

About (1S,2S,3S,14R)-7-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-8-fluoro-3-methyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one

(1S,2S,3S,14R)-7-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-8-fluoro-3-methyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one (PubChem CID 177333995) has the molecular formula C27H28F5N7O2 and a molecular weight of 577.56 g/mol. Its IUPAC name is (1S,2S,3S,14R)-7-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-8-fluoro-3-methyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one.

Molecular Properties

Compound Name(1S,2S,3S,14R)-7-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-8-fluoro-3-methyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one
PubChem CID177333995
Molecular FormulaC27H28F5N7O2
Molecular Weight577.56 g/mol
Exact Mass577.22
IUPAC Name(1S,2S,3S,14R)-7-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-8-fluoro-3-methyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one
SMILESC[C@@H]1Oc2nc(-c3cc(N)c(F)c(F)c3CC(F)F)c(F)c(NCc3ccn(C)n3)c2C(=O)N2C[C@H]3CC[C@H](N3)[C@@H]12
InChIInChI=1S/C27H28F5N7O2/c1-11-25-17-4-3-13(35-17)10-39(25)27(40)19-24(34-9-12-5-6-38(2)37-12)22(32)23(36-26(19)41-11)15-7-16(33)21(31)20(30)14(15)8-18(28)29/h5-7,11,13,17-18,25,35H,3-4,8-10,33H2,1-2H3,(H,34,36)/t11-,13+,17-,25+/m0/s1
InChIKeyBOGOIYMNDMPJHB-YLXDUTKWSA-N
XLogP3.63
TPSA110.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.56
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,14R)-7-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-8-fluoro-3-methyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one with MolForge

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Related Compounds

2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]indazole-4-carboxamide
CID 138671152
2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]pyrazolo[1,5-a]pyridine-4-carboxamide
CID 138671187
2-methoxy-N-(2-methoxyethyl)-5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]pyridine-3-carboxamide
CID 68045791
2-methoxy-N-(oxetan-3-yl)-5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]pyridine-3-carboxamide
CID 68045814
2-methoxy-N-[(3S)-oxolan-3-yl]-5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]pyridine-3-carboxamide
CID 68045817
2-methoxy-N-[(3R)-oxolan-3-yl]-5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]pyridine-3-carboxamide
CID 68045822
2-methoxy-N-(oxolan-3-yl)-5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]pyridine-3-carboxamide
CID 77400228
N-(2,2-difluoroethyl)-5-[6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4,7-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methoxypyridine-3-carboxamide
CID 88573897
2-[4-[[3-[1-Methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxypyridine-3-carboxamide
CID 130248734
2-[4-[[3-(1,3-Dimethylpyrazol-4-yl)-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxypyridine-3-carboxamide
CID 130249170
5-[4,7-dimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-ethoxy-N-ethylpyridine-3-carboxamide
CID 131995161
2-ethoxy-N-[(3S)-oxolan-3-yl]-5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]pyridine-3-carboxamide
CID 131995181

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,14R)-7-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-8-fluoro-3-methyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one?
The IUPAC name of (1S,2S,3S,14R)-7-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-8-fluoro-3-methyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one (CID 177333995) is (1S,2S,3S,14R)-7-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-8-fluoro-3-methyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one.
What is the SMILES notation for (1S,2S,3S,14R)-7-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-8-fluoro-3-methyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one?
The canonical SMILES for (1S,2S,3S,14R)-7-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-8-fluoro-3-methyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one is C[C@@H]1Oc2nc(-c3cc(N)c(F)c(F)c3CC(F)F)c(F)c(NCc3ccn(C)n3)c2C(=O)N2C[C@H]3CC[C@H](N3)[C@@H]12.
What is the InChIKey of (1S,2S,3S,14R)-7-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-8-fluoro-3-methyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one?
The InChIKey is BOGOIYMNDMPJHB-YLXDUTKWSA-N. The full InChI is InChI=1S/C27H28F5N7O2/c1-11-25-17-4-3-13(35-17)10-39(25)27(40)19-24(34-9-12-5-6-38(2)37-12)22(32)23(36-26(19)41-11)15-7-16(33)21(31)20(30)14(15)8-18(28)29/h5-7,11,13,17-18,25,35H,3-4,8-10,33H2,1-2H3,(H,34,36)/t11-,13+,17-,25+/m0/s1.
What are the key properties of (1S,2S,3S,14R)-7-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-8-fluoro-3-methyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one?
(1S,2S,3S,14R)-7-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-8-fluoro-3-methyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one has a molecular weight of 577.56 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,14R)-7-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-8-fluoro-3-methyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one is sourced from PubChem (CID 177333995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).