(1R,9S)-N-[5-chloro-2-fluoro-4-[4-[methyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide

C25H22ClF4N5O2 — CID 172564265

IUPAC(1R,9S)-N-[5-chloro-2-fluoro-4-[4-[methyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
SMILESCN(CC(F)(F)F)c1ccnc(-c2cc(F)c(NC(=O)N3[C@H]4CC[C@@H]3c3c[nH]c(=O)cc3C4)cc2Cl)c1
InChIInChI=1S/C25H22ClF4N5O2/c1-34(12-25(28,29)30)14-4-5-31-20(8-14)16-9-19(27)21(10-18(16)26)33-24(37)35-15-2-3-22(35)17-11-32-23(36)7-13(17)6-15/h4-5,7-11,15,22H,2-3,6,12H2,1H3,(H,32,36)(H,33,37)/t15-,22+/m0/s1
InChIKeyVWEDYDBLIFWWBK-OYHNWAKOSA-N
MW535.93 g/mol
LogP5.52
Rot. Bonds4

About (1R,9S)-N-[5-chloro-2-fluoro-4-[4-[methyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide

(1R,9S)-N-[5-chloro-2-fluoro-4-[4-[methyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide (PubChem CID 172564265) has the molecular formula C25H22ClF4N5O2 and a molecular weight of 535.93 g/mol. Its IUPAC name is (1R,9S)-N-[5-chloro-2-fluoro-4-[4-[methyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide.

Molecular Properties

Compound Name(1R,9S)-N-[5-chloro-2-fluoro-4-[4-[methyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
PubChem CID172564265
Molecular FormulaC25H22ClF4N5O2
Molecular Weight535.93 g/mol
Exact Mass535.14
IUPAC Name(1R,9S)-N-[5-chloro-2-fluoro-4-[4-[methyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
SMILESCN(CC(F)(F)F)c1ccnc(-c2cc(F)c(NC(=O)N3[C@H]4CC[C@@H]3c3c[nH]c(=O)cc3C4)cc2Cl)c1
InChIInChI=1S/C25H22ClF4N5O2/c1-34(12-25(28,29)30)14-4-5-31-20(8-14)16-9-19(27)21(10-18(16)26)33-24(37)35-15-2-3-22(35)17-11-32-23(36)7-13(17)6-15/h4-5,7-11,15,22H,2-3,6,12H2,1H3,(H,32,36)(H,33,37)/t15-,22+/m0/s1
InChIKeyVWEDYDBLIFWWBK-OYHNWAKOSA-N
XLogP5.52
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.93
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,9S)-N-[5-chloro-2-fluoro-4-[4-[methyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-N-[5-chloro-2-fluoro-4-[4-[methyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?
The IUPAC name of (1R,9S)-N-[5-chloro-2-fluoro-4-[4-[methyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide (CID 172564265) is (1R,9S)-N-[5-chloro-2-fluoro-4-[4-[methyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide.
What is the SMILES notation for (1R,9S)-N-[5-chloro-2-fluoro-4-[4-[methyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?
The canonical SMILES for (1R,9S)-N-[5-chloro-2-fluoro-4-[4-[methyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide is CN(CC(F)(F)F)c1ccnc(-c2cc(F)c(NC(=O)N3[C@H]4CC[C@@H]3c3c[nH]c(=O)cc3C4)cc2Cl)c1.
What is the InChIKey of (1R,9S)-N-[5-chloro-2-fluoro-4-[4-[methyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?
The InChIKey is VWEDYDBLIFWWBK-OYHNWAKOSA-N. The full InChI is InChI=1S/C25H22ClF4N5O2/c1-34(12-25(28,29)30)14-4-5-31-20(8-14)16-9-19(27)21(10-18(16)26)33-24(37)35-15-2-3-22(35)17-11-32-23(36)7-13(17)6-15/h4-5,7-11,15,22H,2-3,6,12H2,1H3,(H,32,36)(H,33,37)/t15-,22+/m0/s1.
What are the key properties of (1R,9S)-N-[5-chloro-2-fluoro-4-[4-[methyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?
(1R,9S)-N-[5-chloro-2-fluoro-4-[4-[methyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide has a molecular weight of 535.93 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-N-[5-chloro-2-fluoro-4-[4-[methyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide is sourced from PubChem (CID 172564265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).