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

C35H35F3N8O3 — CID 176758170

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

N-[(4R,5S)-4-[3-[[[(E)-2-(azetidin-1-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide (PubChem CID 176758170) has the molecular formula C35H35F3N8O3 and a molecular weight of 672.71 g/mol. Its IUPAC name is N-[(4R,5S)-4-[3-[[[(E)-2-(azetidin-1-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-7-ethyl-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)-4-[3-[[[(E)-2-(azetidin-1-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide
• PubChem CID: 176758170
• Molecular Formula: C35H35F3N8O3
• Molecular Weight: 672.71 g/mol
• Exact Mass: 672.28
• IUPAC Name: N-[(4R,5S)-4-[3-[[[(E)-2-(azetidin-1-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide
• SMILES: C/C=C(\CN1CCC1)C(=O)NCc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2nccc(C(F)(F)F)n2)c1
• InChI: InChI=1S/C35H35F3N8O3/c1-3-23(21-44-16-9-17-44)31(47)40-19-22-10-8-11-24(18-22)28-26-20-41-46(25-12-6-5-7-13-25)33(26)45(4-2)34(49)29(28)43-32(48)30-39-15-14-27(42-30)35(36,37)38/h3,5-8,10-15,18,20,28-29H,4,9,16-17,19,21H2,1-2H3,(H,40,47)(H,43,48)/b23-3+/t28-,29+/m1/s1
• InChIKey: OQELHVMPMPQGRT-IEROZCKVSA-N
• XLogP: 4.25
• TPSA: 125.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.71
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-4-[3-[[[(E)-2-(azetidin-1-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-7-ethyl-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)-4-[3-[[[(E)-2-(azetidin-1-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide (CID 176758170) is N-[(4R,5S)-4-[3-[[[(E)-2-(azetidin-1-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-7-ethyl-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)-4-[3-[[[(E)-2-(azetidin-1-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-7-ethyl-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)-4-[3-[[[(E)-2-(azetidin-1-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide is C/C=C(\CN1CCC1)C(=O)NCc1cccc([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)-4-[3-[[[(E)-2-(azetidin-1-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide?

The InChIKey is OQELHVMPMPQGRT-IEROZCKVSA-N. The full InChI is InChI=1S/C35H35F3N8O3/c1-3-23(21-44-16-9-17-44)31(47)40-19-22-10-8-11-24(18-22)28-26-20-41-46(25-12-6-5-7-13-25)33(26)45(4-2)34(49)29(28)43-32(48)30-39-15-14-27(42-30)35(36,37)38/h3,5-8,10-15,18,20,28-29H,4,9,16-17,19,21H2,1-2H3,(H,40,47)(H,43,48)/b23-3+/t28-,29+/m1/s1.

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

N-[(4R,5S)-4-[3-[[[(E)-2-(azetidin-1-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide has a molecular weight of 672.71 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,5S)-4-[3-[[[(E)-2-(azetidin-1-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 176758170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).