N-[(4R)-7-ethyl-4-[3-[[[2-methylidene-3-[methyl(oxetan-3-yl)amino]butanoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide

C36H41FN8O4 — CID 177014145

About N-[(4R)-7-ethyl-4-[3-[[[2-methylidene-3-[methyl(oxetan-3-yl)amino]butanoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide

N-[(4R)-7-ethyl-4-[3-[[[2-methylidene-3-[methyl(oxetan-3-yl)amino]butanoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide (PubChem CID 177014145) has the molecular formula C36H41FN8O4 and a molecular weight of 668.77 g/mol. Its IUPAC name is N-[(4R)-7-ethyl-4-[3-[[[2-methylidene-3-[methyl(oxetan-3-yl)amino]butanoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4R)-7-ethyl-4-[3-[[[2-methylidene-3-[methyl(oxetan-3-yl)amino]butanoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide
• PubChem CID: 177014145
• Molecular Formula: C36H41FN8O4
• Molecular Weight: 668.77 g/mol
• Exact Mass: 668.32
• IUPAC Name: N-[(4R)-7-ethyl-4-[3-[[[2-methylidene-3-[methyl(oxetan-3-yl)amino]butanoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide
• SMILES: C=C(C(=O)NCc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)C2NC(=O)c2ccn(CCF)n2)c1)C(C)N(C)C1COC1
• InChI: InChI=1S/C36H41FN8O4/c1-5-44-35-29(20-39-45(35)27-12-7-6-8-13-27)31(32(36(44)48)40-34(47)30-14-16-43(41-30)17-15-37)26-11-9-10-25(18-26)19-38-33(46)23(2)24(3)42(4)28-21-49-22-28/h6-14,16,18,20,24,28,31-32H,2,5,15,17,19,21-22H2,1,3-4H3,(H,38,46)(H,40,47)/t24?,31-,32?/m1/s1
• InChIKey: LQMMEFDGTLNMNB-JVKOYPPFSA-N
• XLogP: 3.23
• TPSA: 126.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.77
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-7-ethyl-4-[3-[[[2-methylidene-3-[methyl(oxetan-3-yl)amino]butanoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide?

The IUPAC name of N-[(4R)-7-ethyl-4-[3-[[[2-methylidene-3-[methyl(oxetan-3-yl)amino]butanoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide (CID 177014145) is N-[(4R)-7-ethyl-4-[3-[[[2-methylidene-3-[methyl(oxetan-3-yl)amino]butanoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[(4R)-7-ethyl-4-[3-[[[2-methylidene-3-[methyl(oxetan-3-yl)amino]butanoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[(4R)-7-ethyl-4-[3-[[[2-methylidene-3-[methyl(oxetan-3-yl)amino]butanoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide is C=C(C(=O)NCc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)C2NC(=O)c2ccn(CCF)n2)c1)C(C)N(C)C1COC1.

What is the InChIKey of N-[(4R)-7-ethyl-4-[3-[[[2-methylidene-3-[methyl(oxetan-3-yl)amino]butanoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide?

The InChIKey is LQMMEFDGTLNMNB-JVKOYPPFSA-N. The full InChI is InChI=1S/C36H41FN8O4/c1-5-44-35-29(20-39-45(35)27-12-7-6-8-13-27)31(32(36(44)48)40-34(47)30-14-16-43(41-30)17-15-37)26-11-9-10-25(18-26)19-38-33(46)23(2)24(3)42(4)28-21-49-22-28/h6-14,16,18,20,24,28,31-32H,2,5,15,17,19,21-22H2,1,3-4H3,(H,38,46)(H,40,47)/t24?,31-,32?/m1/s1.

What are the key properties of N-[(4R)-7-ethyl-4-[3-[[[2-methylidene-3-[methyl(oxetan-3-yl)amino]butanoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide?

N-[(4R)-7-ethyl-4-[3-[[[2-methylidene-3-[methyl(oxetan-3-yl)amino]butanoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide has a molecular weight of 668.77 g/mol, XLogP of 3.23, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-7-ethyl-4-[3-[[[2-methylidene-3-[methyl(oxetan-3-yl)amino]butanoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 177014145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).