N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-3-(oxetan-3-yl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

C28H26ClFN4O4 — CID 167298734

About N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-3-(oxetan-3-yl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-3-(oxetan-3-yl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 167298734) has the molecular formula C28H26ClFN4O4 and a molecular weight of 536.99 g/mol. Its IUPAC name is N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-3-(oxetan-3-yl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-3-(oxetan-3-yl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
• PubChem CID: 167298734
• Molecular Formula: C28H26ClFN4O4
• Molecular Weight: 536.99 g/mol
• Exact Mass: 536.16
• IUPAC Name: N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-3-(oxetan-3-yl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
• SMILES: COc1ccc(Cl)c(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2C2COC2)c1F
• InChI: InChI=1S/C28H26ClFN4O4/c1-37-24-10-9-23(29)21(26(24)30)12-31-28(36)22-15-34(32-27(22)20-16-38-17-20)14-19-7-5-18(6-8-19)13-33-11-3-2-4-25(33)35/h2-11,15,20H,12-14,16-17H2,1H3,(H,31,36)
• InChIKey: KBPLPQCQADTMJR-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.99
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-3-(oxetan-3-yl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?

The IUPAC name of N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-3-(oxetan-3-yl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 167298734) is N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-3-(oxetan-3-yl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

What is the SMILES notation for N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-3-(oxetan-3-yl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?

The canonical SMILES for N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-3-(oxetan-3-yl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is COc1ccc(Cl)c(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2C2COC2)c1F.

What is the InChIKey of N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-3-(oxetan-3-yl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?

The InChIKey is KBPLPQCQADTMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN4O4/c1-37-24-10-9-23(29)21(26(24)30)12-31-28(36)22-15-34(32-27(22)20-16-38-17-20)14-19-7-5-18(6-8-19)13-33-11-3-2-4-25(33)35/h2-11,15,20H,12-14,16-17H2,1H3,(H,31,36).

What are the key properties of N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-3-(oxetan-3-yl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?

N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-3-(oxetan-3-yl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 536.99 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-3-(oxetan-3-yl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 167298734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).