N-[(4S,5S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

C33H33F4N5O3 — CID 176757938

About N-[(4S,5S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

N-[(4S,5S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 176757938) has the molecular formula C33H33F4N5O3 and a molecular weight of 623.65 g/mol. Its IUPAC name is N-[(4S,5S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(4S,5S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 176757938
• Molecular Formula: C33H33F4N5O3
• Molecular Weight: 623.65 g/mol
• Exact Mass: 623.25
• IUPAC Name: N-[(4S,5S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-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](c2ccc(F)cc2)c2c(C)nn(-c3cccc(OCCN(C)C)c3)c21
• InChI: InChI=1S/C33H33F4N5O3/c1-5-41-31-27(20(2)39-42(31)25-10-7-11-26(19-25)45-17-16-40(3)4)28(21-12-14-24(34)15-13-21)29(32(41)44)38-30(43)22-8-6-9-23(18-22)33(35,36)37/h6-15,18-19,28-29H,5,16-17H2,1-4H3,(H,38,43)/t28-,29-/m0/s1
• InChIKey: GIHPEDMKNDWNJZ-VMPREFPWSA-N
• XLogP: 5.58
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.65
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(4S,5S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 176757938) is N-[(4S,5S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(4S,5S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(4S,5S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-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](c2ccc(F)cc2)c2c(C)nn(-c3cccc(OCCN(C)C)c3)c21.

What is the InChIKey of N-[(4S,5S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is GIHPEDMKNDWNJZ-VMPREFPWSA-N. The full InChI is InChI=1S/C33H33F4N5O3/c1-5-41-31-27(20(2)39-42(31)25-10-7-11-26(19-25)45-17-16-40(3)4)28(21-12-14-24(34)15-13-21)29(32(41)44)38-30(43)22-8-6-9-23(18-22)33(35,36)37/h6-15,18-19,28-29H,5,16-17H2,1-4H3,(H,38,43)/t28-,29-/m0/s1.

What are the key properties of N-[(4S,5S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

N-[(4S,5S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 623.65 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 176757938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).