N-benzyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methoxypropanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide

C36H39F5N8O4 — CID 177014691

About N-benzyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methoxypropanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide

N-benzyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methoxypropanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide (PubChem CID 177014691) has the molecular formula C36H39F5N8O4 and a molecular weight of 742.75 g/mol. Its IUPAC name is N-benzyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methoxypropanamide;N-(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-benzyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methoxypropanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide
• PubChem CID: 177014691
• Molecular Formula: C36H39F5N8O4
• Molecular Weight: 742.75 g/mol
• Exact Mass: 742.30
• IUPAC Name: N-benzyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methoxypropanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide
• SMILES: CCN1C(=O)C(NC(=O)c2nccc(C(F)(F)F)n2)Cc2cnn(-c3ccccc3)c21.COCC(CN1CCC(F)(F)C1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C20H17F3N6O2.C16H22F2N2O2/c1-2-28-18-12(11-25-29(18)13-6-4-3-5-7-13)10-14(19(28)31)26-17(30)16-24-9-8-15(27-16)20(21,22)23;1-22-11-14(10-20-8-7-16(17,18)12-20)15(21)19-9-13-5-3-2-4-6-13/h3-9,11,14H,2,10H2,1H3,(H,26,30);2-6,14H,7-12H2,1H3,(H,19,21)
• InChIKey: PCAXOQDXBCCJOS-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 134.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.75
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methoxypropanamide;N-(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-benzyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methoxypropanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide (CID 177014691) is N-benzyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methoxypropanamide;N-(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-benzyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methoxypropanamide;N-(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-benzyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methoxypropanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide is CCN1C(=O)C(NC(=O)c2nccc(C(F)(F)F)n2)Cc2cnn(-c3ccccc3)c21.COCC(CN1CCC(F)(F)C1)C(=O)NCc1ccccc1.

What is the InChIKey of N-benzyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methoxypropanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide?

The InChIKey is PCAXOQDXBCCJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O2.C16H22F2N2O2/c1-2-28-18-12(11-25-29(18)13-6-4-3-5-7-13)10-14(19(28)31)26-17(30)16-24-9-8-15(27-16)20(21,22)23;1-22-11-14(10-20-8-7-16(17,18)12-20)15(21)19-9-13-5-3-2-4-6-13/h3-9,11,14H,2,10H2,1H3,(H,26,30);2-6,14H,7-12H2,1H3,(H,19,21).

What are the key properties of N-benzyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methoxypropanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide?

N-benzyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methoxypropanamide;N-(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 742.75 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methoxypropanamide;N-(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 177014691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).