(3S)-14-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-7-ethyl-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one

C27H32F5N7O2 — CID 177333559

IUPAC(3S)-14-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-7-ethyl-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
SMILESCCC1CNC(=O)c2c(nc(-c3cc(N)c(F)c(F)c3CC(F)F)c(F)c2NCc2ccn(C)n2)O[C@@H](C)CCN1
InChIInChI=1S/C27H32F5N7O2/c1-4-14-11-36-26(40)20-25(35-12-15-6-8-39(3)38-15)23(32)24(37-27(20)41-13(2)5-7-34-14)17-9-18(33)22(31)21(30)16(17)10-19(28)29/h6,8-9,13-14,19,34H,4-5,7,10-12,33H2,1-3H3,(H,35,37)(H,36,40)/t13-,14?/m0/s1
InChIKeyKDVSPAXBRLWQFY-LSLKUGRBSA-N
MW581.59 g/mol
LogP4.17
Rot. Bonds7

About (3S)-14-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-7-ethyl-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one

(3S)-14-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-7-ethyl-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (PubChem CID 177333559) has the molecular formula C27H32F5N7O2 and a molecular weight of 581.59 g/mol. Its IUPAC name is (3S)-14-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-7-ethyl-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one.

Molecular Properties

Compound Name(3S)-14-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-7-ethyl-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
PubChem CID177333559
Molecular FormulaC27H32F5N7O2
Molecular Weight581.59 g/mol
Exact Mass581.25
IUPAC Name(3S)-14-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-7-ethyl-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
SMILESCCC1CNC(=O)c2c(nc(-c3cc(N)c(F)c(F)c3CC(F)F)c(F)c2NCc2ccn(C)n2)O[C@@H](C)CCN1
InChIInChI=1S/C27H32F5N7O2/c1-4-14-11-36-26(40)20-25(35-12-15-6-8-39(3)38-15)23(32)24(37-27(20)41-13(2)5-7-34-14)17-9-18(33)22(31)21(30)16(17)10-19(28)29/h6,8-9,13-14,19,34H,4-5,7,10-12,33H2,1-3H3,(H,35,37)(H,36,40)/t13-,14?/m0/s1
InChIKeyKDVSPAXBRLWQFY-LSLKUGRBSA-N
XLogP4.17
TPSA119.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.59
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-14-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-7-ethyl-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-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

N-(2-(((1-phenyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)carbonyl)amino)ethyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 46865791
6-Ethoxy-N-[2-({[1-phenyl-3-(trifluoromethyl)-1Hpyrazol-4-yl]carbonyl}amino)ethyl]pyridine-3-carboxamide
CID 46885191
N-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
CID 155791868
N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-methoxynicotinamide
CID 24790310
N-(2-{[(4-Ethoxyphenyl)carbonyl]amino}ethyl)-1-pyridin-3-yl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46884951
N-(2-{[(4-Ethoxyphenyl)carbonyl]amino}ethyl)-1-pyridin-4-yl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46884952
US11034658, Example 34
CID 153296686
US11078197, Example 129
CID 156362060
N-[2-(2-ethoxy-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide
CID 177051793
N-[3-(3-fluoro-2-methoxy-4-pyridinyl)-1-methylpyrazol-4-yl]-2-(trifluoromethyl)benzamide
CID 177658398
N-[3-[2-(1-methylpyrazol-4-yl)pyridin-4-yl]oxyphenyl]-2-(trifluoromethyl)benzamide
CID 23649441
5-benzyl-N-(2-(1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamido)ethyl)-6-(2,2,2-trifluoroethoxy)nicotinamide
CID 24782456

Frequently Asked Questions

What is the IUPAC name of (3S)-14-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-7-ethyl-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
The IUPAC name of (3S)-14-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-7-ethyl-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (CID 177333559) is (3S)-14-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-7-ethyl-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one.
What is the SMILES notation for (3S)-14-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-7-ethyl-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
The canonical SMILES for (3S)-14-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-7-ethyl-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is CCC1CNC(=O)c2c(nc(-c3cc(N)c(F)c(F)c3CC(F)F)c(F)c2NCc2ccn(C)n2)O[C@@H](C)CCN1.
What is the InChIKey of (3S)-14-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-7-ethyl-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
The InChIKey is KDVSPAXBRLWQFY-LSLKUGRBSA-N. The full InChI is InChI=1S/C27H32F5N7O2/c1-4-14-11-36-26(40)20-25(35-12-15-6-8-39(3)38-15)23(32)24(37-27(20)41-13(2)5-7-34-14)17-9-18(33)22(31)21(30)16(17)10-19(28)29/h6,8-9,13-14,19,34H,4-5,7,10-12,33H2,1-3H3,(H,35,37)(H,36,40)/t13-,14?/m0/s1.
What are the key properties of (3S)-14-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-7-ethyl-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
(3S)-14-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-7-ethyl-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one has a molecular weight of 581.59 g/mol, XLogP of 4.17, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-14-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-7-ethyl-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is sourced from PubChem (CID 177333559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).