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

C28H30F5N7O2 — CID 177333611

IUPAC(1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(1-ethylpyrazol-3-yl)methylamino]-8-fluoro-3-methyl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one
SMILESCCn1ccc(CNc2c(F)c(-c3cc(N)c(F)c(C)c3C(F)(F)F)nc3c2C(=O)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)n1
InChIInChI=1S/C28H30F5N7O2/c1-4-39-8-7-14(38-39)10-35-24-19-26(42-13(3)25-18-6-5-15(36-18)11-40(25)27(19)41)37-23(22(24)30)16-9-17(34)21(29)12(2)20(16)28(31,32)33/h7-9,13,15,18,25,36H,4-6,10-11,34H2,1-3H3,(H,35,37)/t13-,15+,18-,25+/m0/s1
InChIKeyATWKKGDRPRXJOO-XDCXBFBSSA-N
MW591.59 g/mol
LogP4.49
Rot. Bonds5

About (1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(1-ethylpyrazol-3-yl)methylamino]-8-fluoro-3-methyl-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-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(1-ethylpyrazol-3-yl)methylamino]-8-fluoro-3-methyl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one (PubChem CID 177333611) has the molecular formula C28H30F5N7O2 and a molecular weight of 591.59 g/mol. Its IUPAC name is (1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(1-ethylpyrazol-3-yl)methylamino]-8-fluoro-3-methyl-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-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(1-ethylpyrazol-3-yl)methylamino]-8-fluoro-3-methyl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one
PubChem CID177333611
Molecular FormulaC28H30F5N7O2
Molecular Weight591.59 g/mol
Exact Mass591.24
IUPAC Name(1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(1-ethylpyrazol-3-yl)methylamino]-8-fluoro-3-methyl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one
SMILESCCn1ccc(CNc2c(F)c(-c3cc(N)c(F)c(C)c3C(F)(F)F)nc3c2C(=O)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)n1
InChIInChI=1S/C28H30F5N7O2/c1-4-39-8-7-14(38-39)10-35-24-19-26(42-13(3)25-18-6-5-15(36-18)11-40(25)27(19)41)37-23(22(24)30)16-9-17(34)21(29)12(2)20(16)28(31,32)33/h7-9,13,15,18,25,36H,4-6,10-11,34H2,1-3H3,(H,35,37)/t13-,15+,18-,25+/m0/s1
InChIKeyATWKKGDRPRXJOO-XDCXBFBSSA-N
XLogP4.49
TPSA110.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.59
LogP ≤ 54.49
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-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(1-ethylpyrazol-3-yl)methylamino]-8-fluoro-3-methyl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one 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

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-[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
N-ethyl-2-methoxy-5-[(7S)-11-methyl-9-oxo-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-oxa-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]pyridine-3-carboxamide
CID 132005378
2-[4-[[3-(1,5-Dimethylpyrazol-4-yl)-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxypyridine-3-carboxamide
CID 137413520
2-(2,2-difluoroethoxy)-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-3-carboxamide
CID 157769873
2-(2,2-difluoroethoxy)-N-ethyl-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]propyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide
CID 160051857
2-(fluoromethoxy)-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]-N-(oxan-4-yl)pyridine-3-carboxamide
CID 160073554
2-(2,2-difluoroethoxy)-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]-N-(oxan-4-yl)pyridine-3-carboxamide
CID 160092426
2-(2,2-difluoroethoxy)-N-ethyl-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide
CID 160853756

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(1-ethylpyrazol-3-yl)methylamino]-8-fluoro-3-methyl-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-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(1-ethylpyrazol-3-yl)methylamino]-8-fluoro-3-methyl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one (CID 177333611) is (1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(1-ethylpyrazol-3-yl)methylamino]-8-fluoro-3-methyl-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-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(1-ethylpyrazol-3-yl)methylamino]-8-fluoro-3-methyl-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-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(1-ethylpyrazol-3-yl)methylamino]-8-fluoro-3-methyl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one is CCn1ccc(CNc2c(F)c(-c3cc(N)c(F)c(C)c3C(F)(F)F)nc3c2C(=O)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)n1.
What is the InChIKey of (1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(1-ethylpyrazol-3-yl)methylamino]-8-fluoro-3-methyl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one?
The InChIKey is ATWKKGDRPRXJOO-XDCXBFBSSA-N. The full InChI is InChI=1S/C28H30F5N7O2/c1-4-39-8-7-14(38-39)10-35-24-19-26(42-13(3)25-18-6-5-15(36-18)11-40(25)27(19)41)37-23(22(24)30)16-9-17(34)21(29)12(2)20(16)28(31,32)33/h7-9,13,15,18,25,36H,4-6,10-11,34H2,1-3H3,(H,35,37)/t13-,15+,18-,25+/m0/s1.
What are the key properties of (1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(1-ethylpyrazol-3-yl)methylamino]-8-fluoro-3-methyl-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-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(1-ethylpyrazol-3-yl)methylamino]-8-fluoro-3-methyl-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 591.59 g/mol, XLogP of 4.49, 5 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-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(1-ethylpyrazol-3-yl)methylamino]-8-fluoro-3-methyl-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 177333611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).