N-[(4S,5S)-3-(5-cyano-2,3-dihydropyrrole-1-carbonyl)-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

C30H31F3N6O4 — CID 176733908

About N-[(4S,5S)-3-(5-cyano-2,3-dihydropyrrole-1-carbonyl)-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

N-[(4S,5S)-3-(5-cyano-2,3-dihydropyrrole-1-carbonyl)-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 176733908) has the molecular formula C30H31F3N6O4 and a molecular weight of 596.61 g/mol. Its IUPAC name is N-[(4S,5S)-3-(5-cyano-2,3-dihydropyrrole-1-carbonyl)-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(4S,5S)-3-(5-cyano-2,3-dihydropyrrole-1-carbonyl)-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 176733908
• Molecular Formula: C30H31F3N6O4
• Molecular Weight: 596.61 g/mol
• Exact Mass: 596.24
• IUPAC Name: N-[(4S,5S)-3-(5-cyano-2,3-dihydropyrrole-1-carbonyl)-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• SMILES: CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](C2CC2)c2c(C(=O)N3CCC=C3C#N)nn(C3CCOCC3)c21
• InChI: InChI=1S/C30H31F3N6O4/c1-2-37-27-23(25(29(42)38-12-4-7-21(38)16-34)36-39(27)20-10-13-43-14-11-20)22(17-8-9-17)24(28(37)41)35-26(40)18-5-3-6-19(15-18)30(31,32)33/h3,5-7,15,17,20,22,24H,2,4,8-14H2,1H3,(H,35,40)/t22-,24-/m0/s1
• InChIKey: FETRRVIEOCXZJZ-UPVQGACJSA-N
• XLogP: 4.17
• TPSA: 120.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.61
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-3-(5-cyano-2,3-dihydropyrrole-1-carbonyl)-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(4S,5S)-3-(5-cyano-2,3-dihydropyrrole-1-carbonyl)-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 176733908) is N-[(4S,5S)-3-(5-cyano-2,3-dihydropyrrole-1-carbonyl)-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(4S,5S)-3-(5-cyano-2,3-dihydropyrrole-1-carbonyl)-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(4S,5S)-3-(5-cyano-2,3-dihydropyrrole-1-carbonyl)-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](C2CC2)c2c(C(=O)N3CCC=C3C#N)nn(C3CCOCC3)c21.

What is the InChIKey of N-[(4S,5S)-3-(5-cyano-2,3-dihydropyrrole-1-carbonyl)-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is FETRRVIEOCXZJZ-UPVQGACJSA-N. The full InChI is InChI=1S/C30H31F3N6O4/c1-2-37-27-23(25(29(42)38-12-4-7-21(38)16-34)36-39(27)20-10-13-43-14-11-20)22(17-8-9-17)24(28(37)41)35-26(40)18-5-3-6-19(15-18)30(31,32)33/h3,5-7,15,17,20,22,24H,2,4,8-14H2,1H3,(H,35,40)/t22-,24-/m0/s1.

What are the key properties of N-[(4S,5S)-3-(5-cyano-2,3-dihydropyrrole-1-carbonyl)-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

N-[(4S,5S)-3-(5-cyano-2,3-dihydropyrrole-1-carbonyl)-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 596.61 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5S)-3-(5-cyano-2,3-dihydropyrrole-1-carbonyl)-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 176733908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).