(4S,5S)-N-[(1S)-1-cyano-3-[methyl(oxetan-3-yl)amino]propyl]-7-ethyl-4-(4-fluorophenyl)-N-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide

C38H37F4N7O4 — CID 176733794

About (4S,5S)-N-[(1S)-1-cyano-3-[methyl(oxetan-3-yl)amino]propyl]-7-ethyl-4-(4-fluorophenyl)-N-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide

(4S,5S)-N-[(1S)-1-cyano-3-[methyl(oxetan-3-yl)amino]propyl]-7-ethyl-4-(4-fluorophenyl)-N-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide (PubChem CID 176733794) has the molecular formula C38H37F4N7O4 and a molecular weight of 731.75 g/mol. Its IUPAC name is (4S,5S)-N-[(1S)-1-cyano-3-[methyl(oxetan-3-yl)amino]propyl]-7-ethyl-4-(4-fluorophenyl)-N-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4S,5S)-N-[(1S)-1-cyano-3-[methyl(oxetan-3-yl)amino]propyl]-7-ethyl-4-(4-fluorophenyl)-N-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide
• PubChem CID: 176733794
• Molecular Formula: C38H37F4N7O4
• Molecular Weight: 731.75 g/mol
• Exact Mass: 731.28
• IUPAC Name: (4S,5S)-N-[(1S)-1-cyano-3-[methyl(oxetan-3-yl)amino]propyl]-7-ethyl-4-(4-fluorophenyl)-N-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide
• SMILES: CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(C(=O)N(C)[C@H](C#N)CCN(C)C3COC3)nn(-c3ccccc3)c21
• InChI: InChI=1S/C38H37F4N7O4/c1-4-48-35-31(30(23-13-15-26(39)16-14-23)32(37(48)52)44-34(50)24-9-8-10-25(19-24)38(40,41)42)33(45-49(35)27-11-6-5-7-12-27)36(51)47(3)28(20-43)17-18-46(2)29-21-53-22-29/h5-16,19,28-30,32H,4,17-18,21-22H2,1-3H3,(H,44,50)/t28-,30-,32-/m0/s1
• InChIKey: OIYRENBJLMCLTN-LVCXIWIQSA-N
• XLogP: 5.01
• TPSA: 123.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.75
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-N-[(1S)-1-cyano-3-[methyl(oxetan-3-yl)amino]propyl]-7-ethyl-4-(4-fluorophenyl)-N-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide?

The IUPAC name of (4S,5S)-N-[(1S)-1-cyano-3-[methyl(oxetan-3-yl)amino]propyl]-7-ethyl-4-(4-fluorophenyl)-N-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide (CID 176733794) is (4S,5S)-N-[(1S)-1-cyano-3-[methyl(oxetan-3-yl)amino]propyl]-7-ethyl-4-(4-fluorophenyl)-N-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide.

What is the SMILES notation for (4S,5S)-N-[(1S)-1-cyano-3-[methyl(oxetan-3-yl)amino]propyl]-7-ethyl-4-(4-fluorophenyl)-N-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide?

The canonical SMILES for (4S,5S)-N-[(1S)-1-cyano-3-[methyl(oxetan-3-yl)amino]propyl]-7-ethyl-4-(4-fluorophenyl)-N-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide is CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(C(=O)N(C)[C@H](C#N)CCN(C)C3COC3)nn(-c3ccccc3)c21.

What is the InChIKey of (4S,5S)-N-[(1S)-1-cyano-3-[methyl(oxetan-3-yl)amino]propyl]-7-ethyl-4-(4-fluorophenyl)-N-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide?

The InChIKey is OIYRENBJLMCLTN-LVCXIWIQSA-N. The full InChI is InChI=1S/C38H37F4N7O4/c1-4-48-35-31(30(23-13-15-26(39)16-14-23)32(37(48)52)44-34(50)24-9-8-10-25(19-24)38(40,41)42)33(45-49(35)27-11-6-5-7-12-27)36(51)47(3)28(20-43)17-18-46(2)29-21-53-22-29/h5-16,19,28-30,32H,4,17-18,21-22H2,1-3H3,(H,44,50)/t28-,30-,32-/m0/s1.

What are the key properties of (4S,5S)-N-[(1S)-1-cyano-3-[methyl(oxetan-3-yl)amino]propyl]-7-ethyl-4-(4-fluorophenyl)-N-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide?

(4S,5S)-N-[(1S)-1-cyano-3-[methyl(oxetan-3-yl)amino]propyl]-7-ethyl-4-(4-fluorophenyl)-N-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide has a molecular weight of 731.75 g/mol, XLogP of 5.01, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-N-[(1S)-1-cyano-3-[methyl(oxetan-3-yl)amino]propyl]-7-ethyl-4-(4-fluorophenyl)-N-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 176733794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).