N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[5-cyano-1-(difluoromethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C27H13ClF7N5O2 — CID 166822825

About N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[5-cyano-1-(difluoromethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[5-cyano-1-(difluoromethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166822825) has the molecular formula C27H13ClF7N5O2 and a molecular weight of 607.87 g/mol. Its IUPAC name is N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[5-cyano-1-(difluoromethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[5-cyano-1-(difluoromethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 166822825
• Molecular Formula: C27H13ClF7N5O2
• Molecular Weight: 607.87 g/mol
• Exact Mass: 607.06
• IUPAC Name: N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[5-cyano-1-(difluoromethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: N#Cc1c(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)N[C@@H]3c2cc(F)ccc2Cl)cnn1C(F)F
• InChI: InChI=1S/C27H13ClF7N5O2/c28-19-2-1-14(29)8-16(19)23-22-17(25(42)39-23)5-11(18-10-37-40(26(31)32)21(18)9-36)6-20(22)38-24(41)12-3-13(27(33,34)35)7-15(30)4-12/h1-8,10,23,26H,(H,38,41)(H,39,42)/t23-/m1/s1
• InChIKey: YPGKDVBMAYUTCN-HSZRJFAPSA-N
• XLogP: 6.85
• TPSA: 99.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.87
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[5-cyano-1-(difluoromethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[5-cyano-1-(difluoromethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166822825) is N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[5-cyano-1-(difluoromethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[5-cyano-1-(difluoromethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[5-cyano-1-(difluoromethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is N#Cc1c(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)N[C@@H]3c2cc(F)ccc2Cl)cnn1C(F)F.

What is the InChIKey of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[5-cyano-1-(difluoromethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is YPGKDVBMAYUTCN-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H13ClF7N5O2/c28-19-2-1-14(29)8-16(19)23-22-17(25(42)39-23)5-11(18-10-37-40(26(31)32)21(18)9-36)6-20(22)38-24(41)12-3-13(27(33,34)35)7-15(30)4-12/h1-8,10,23,26H,(H,38,41)(H,39,42)/t23-/m1/s1.

What are the key properties of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[5-cyano-1-(difluoromethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[5-cyano-1-(difluoromethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 607.87 g/mol, XLogP of 6.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[5-cyano-1-(difluoromethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166822825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).