N-[[5-(difluoromethyl)-3-fluoro-4-methoxy-2-pyridinyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

C27H26F3N5O4 — CID 139301846

About N-[[5-(difluoromethyl)-3-fluoro-4-methoxy-2-pyridinyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

N-[[5-(difluoromethyl)-3-fluoro-4-methoxy-2-pyridinyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 139301846) has the molecular formula C27H26F3N5O4 and a molecular weight of 541.53 g/mol. Its IUPAC name is N-[[5-(difluoromethyl)-3-fluoro-4-methoxy-2-pyridinyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[5-(difluoromethyl)-3-fluoro-4-methoxy-2-pyridinyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
• PubChem CID: 139301846
• Molecular Formula: C27H26F3N5O4
• Molecular Weight: 541.53 g/mol
• Exact Mass: 541.19
• IUPAC Name: N-[[5-(difluoromethyl)-3-fluoro-4-methoxy-2-pyridinyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
• SMILES: COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1ncc(C(F)F)c(OC)c1F
• InChI: InChI=1S/C27H26F3N5O4/c1-38-16-22-20(27(37)32-12-21-24(28)25(39-2)19(11-31-21)26(29)30)15-35(33-22)14-18-8-6-17(7-9-18)13-34-10-4-3-5-23(34)36/h3-11,15,26H,12-14,16H2,1-2H3,(H,32,37)
• InChIKey: SQSQAWSDMBTSJB-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 100.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.53
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[5-(difluoromethyl)-3-fluoro-4-methoxy-2-pyridinyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?

The IUPAC name of N-[[5-(difluoromethyl)-3-fluoro-4-methoxy-2-pyridinyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 139301846) is N-[[5-(difluoromethyl)-3-fluoro-4-methoxy-2-pyridinyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

What is the SMILES notation for N-[[5-(difluoromethyl)-3-fluoro-4-methoxy-2-pyridinyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?

The canonical SMILES for N-[[5-(difluoromethyl)-3-fluoro-4-methoxy-2-pyridinyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1ncc(C(F)F)c(OC)c1F.

What is the InChIKey of N-[[5-(difluoromethyl)-3-fluoro-4-methoxy-2-pyridinyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?

The InChIKey is SQSQAWSDMBTSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O4/c1-38-16-22-20(27(37)32-12-21-24(28)25(39-2)19(11-31-21)26(29)30)15-35(33-22)14-18-8-6-17(7-9-18)13-34-10-4-3-5-23(34)36/h3-11,15,26H,12-14,16H2,1-2H3,(H,32,37).

What are the key properties of N-[[5-(difluoromethyl)-3-fluoro-4-methoxy-2-pyridinyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?

N-[[5-(difluoromethyl)-3-fluoro-4-methoxy-2-pyridinyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 541.53 g/mol, XLogP of 3.70, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(difluoromethyl)-3-fluoro-4-methoxy-2-pyridinyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 139301846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).