N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[(E)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide

C38H39F3N8O4 — CID 176758230

About N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[(E)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide

N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[(E)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide (PubChem CID 176758230) has the molecular formula C38H39F3N8O4 and a molecular weight of 728.78 g/mol. Its IUPAC name is N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[(E)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[(E)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide
• PubChem CID: 176758230
• Molecular Formula: C38H39F3N8O4
• Molecular Weight: 728.78 g/mol
• Exact Mass: 728.30
• IUPAC Name: N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[(E)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide
• SMILES: C/C=C(\CN1CC2(COC2)C1)C(=O)N(C)Cc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2nccc(C(F)(F)F)n2)c1
• InChI: InChI=1S/C38H39F3N8O4/c1-4-25(19-47-20-37(21-47)22-53-23-37)35(51)46(3)18-24-10-9-11-26(16-24)30-28-17-43-49(27-12-7-6-8-13-27)34(28)48(5-2)36(52)31(30)45-33(50)32-42-15-14-29(44-32)38(39,40)41/h4,6-17,30-31H,5,18-23H2,1-3H3,(H,45,50)/b25-4+/t30-,31+/m1/s1
• InChIKey: MXRZGUXKMIVZDU-PUIXBDEISA-N
• XLogP: 4.22
• TPSA: 125.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.78
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
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,5S)-7-ethyl-4-[3-[[methyl-[(E)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide?

The IUPAC name of N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[(E)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide (CID 176758230) is N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[(E)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide.

What is the SMILES notation for N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[(E)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide?

The canonical SMILES for N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[(E)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide is C/C=C(\CN1CC2(COC2)C1)C(=O)N(C)Cc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2nccc(C(F)(F)F)n2)c1.

What is the InChIKey of N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[(E)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide?

The InChIKey is MXRZGUXKMIVZDU-PUIXBDEISA-N. The full InChI is InChI=1S/C38H39F3N8O4/c1-4-25(19-47-20-37(21-47)22-53-23-37)35(51)46(3)18-24-10-9-11-26(16-24)30-28-17-43-49(27-12-7-6-8-13-27)34(28)48(5-2)36(52)31(30)45-33(50)32-42-15-14-29(44-32)38(39,40)41/h4,6-17,30-31H,5,18-23H2,1-3H3,(H,45,50)/b25-4+/t30-,31+/m1/s1.

What are the key properties of N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[(E)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide?

N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[(E)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide has a molecular weight of 728.78 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[(E)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 176758230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).