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

C34H42F3N7O5 — CID 176734092

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

(4S,5S)-N-[(1R)-1-cyano-3-[methyl(oxetan-3-yl)amino]propyl]-4-cyclopropyl-7-ethyl-N-methyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide (PubChem CID 176734092) has the molecular formula C34H42F3N7O5 and a molecular weight of 685.75 g/mol. Its IUPAC name is (4S,5S)-N-[(1R)-1-cyano-3-[methyl(oxetan-3-yl)amino]propyl]-4-cyclopropyl-7-ethyl-N-methyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4S,5S)-N-[(1R)-1-cyano-3-[methyl(oxetan-3-yl)amino]propyl]-4-cyclopropyl-7-ethyl-N-methyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide
• PubChem CID: 176734092
• Molecular Formula: C34H42F3N7O5
• Molecular Weight: 685.75 g/mol
• Exact Mass: 685.32
• IUPAC Name: (4S,5S)-N-[(1R)-1-cyano-3-[methyl(oxetan-3-yl)amino]propyl]-4-cyclopropyl-7-ethyl-N-methyl-1-(oxan-4-yl)-6-oxo-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](C2CC2)c2c(C(=O)N(C)[C@@H](C#N)CCN(C)C3COC3)nn(C3CCOCC3)c21
• InChI: InChI=1S/C34H42F3N7O5/c1-4-43-31-27(26(20-8-9-20)28(33(43)47)39-30(45)21-6-5-7-22(16-21)34(35,36)37)29(40-44(31)23-11-14-48-15-12-23)32(46)42(3)24(17-38)10-13-41(2)25-18-49-19-25/h5-7,16,20,23-26,28H,4,8-15,18-19H2,1-3H3,(H,39,45)/t24-,26+,28+/m1/s1
• InChIKey: LNGAZVXVGIBDPI-XDIPAPSNSA-N
• XLogP: 3.60
• TPSA: 133.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.75
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (4S,5S)-N-[(1R)-1-cyano-3-[methyl(oxetan-3-yl)amino]propyl]-4-cyclopropyl-7-ethyl-N-methyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide (CID 176734092) is (4S,5S)-N-[(1R)-1-cyano-3-[methyl(oxetan-3-yl)amino]propyl]-4-cyclopropyl-7-ethyl-N-methyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide.

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

The canonical SMILES for (4S,5S)-N-[(1R)-1-cyano-3-[methyl(oxetan-3-yl)amino]propyl]-4-cyclopropyl-7-ethyl-N-methyl-1-(oxan-4-yl)-6-oxo-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](C2CC2)c2c(C(=O)N(C)[C@@H](C#N)CCN(C)C3COC3)nn(C3CCOCC3)c21.

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

The InChIKey is LNGAZVXVGIBDPI-XDIPAPSNSA-N. The full InChI is InChI=1S/C34H42F3N7O5/c1-4-43-31-27(26(20-8-9-20)28(33(43)47)39-30(45)21-6-5-7-22(16-21)34(35,36)37)29(40-44(31)23-11-14-48-15-12-23)32(46)42(3)24(17-38)10-13-41(2)25-18-49-19-25/h5-7,16,20,23-26,28H,4,8-15,18-19H2,1-3H3,(H,39,45)/t24-,26+,28+/m1/s1.

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

(4S,5S)-N-[(1R)-1-cyano-3-[methyl(oxetan-3-yl)amino]propyl]-4-cyclopropyl-7-ethyl-N-methyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide has a molecular weight of 685.75 g/mol, XLogP of 3.60, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-N-[(1R)-1-cyano-3-[methyl(oxetan-3-yl)amino]propyl]-4-cyclopropyl-7-ethyl-N-methyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 176734092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).