N-methyl-4-[5-[2-[4-[2-(pyrazol-1-ylmethyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide

C33H26F3N5O4 — CID 58263849

About N-methyl-4-[5-[2-[4-[2-(pyrazol-1-ylmethyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide

N-methyl-4-[5-[2-[4-[2-(pyrazol-1-ylmethyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide (PubChem CID 58263849) has the molecular formula C33H26F3N5O4 and a molecular weight of 613.60 g/mol. Its IUPAC name is N-methyl-4-[5-[2-[4-[2-(pyrazol-1-ylmethyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-methyl-4-[5-[2-[4-[2-(pyrazol-1-ylmethyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide
• PubChem CID: 58263849
• Molecular Formula: C33H26F3N5O4
• Molecular Weight: 613.60 g/mol
• Exact Mass: 613.19
• IUPAC Name: N-methyl-4-[5-[2-[4-[2-(pyrazol-1-ylmethyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide
• SMILES: C=C(Cn1cccn1)C(=O)Nc1ccc(CC(=O)c2cccc3c(Oc4ccnc(C(=O)NC)c4)cccc23)cc1C(F)(F)F
• InChI: InChI=1S/C33H26F3N5O4/c1-20(19-41-15-5-13-39-41)31(43)40-27-11-10-21(16-26(27)33(34,35)36)17-29(42)24-7-3-8-25-23(24)6-4-9-30(25)45-22-12-14-38-28(18-22)32(44)37-2/h3-16,18H,1,17,19H2,2H3,(H,37,44)(H,40,43)
• InChIKey: XXRVGQQOJPYVOZ-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.60
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[5-[2-[4-[2-(pyrazol-1-ylmethyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide?

The IUPAC name of N-methyl-4-[5-[2-[4-[2-(pyrazol-1-ylmethyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide (CID 58263849) is N-methyl-4-[5-[2-[4-[2-(pyrazol-1-ylmethyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide.

What is the SMILES notation for N-methyl-4-[5-[2-[4-[2-(pyrazol-1-ylmethyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide?

The canonical SMILES for N-methyl-4-[5-[2-[4-[2-(pyrazol-1-ylmethyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide is C=C(Cn1cccn1)C(=O)Nc1ccc(CC(=O)c2cccc3c(Oc4ccnc(C(=O)NC)c4)cccc23)cc1C(F)(F)F.

What is the InChIKey of N-methyl-4-[5-[2-[4-[2-(pyrazol-1-ylmethyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide?

The InChIKey is XXRVGQQOJPYVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N5O4/c1-20(19-41-15-5-13-39-41)31(43)40-27-11-10-21(16-26(27)33(34,35)36)17-29(42)24-7-3-8-25-23(24)6-4-9-30(25)45-22-12-14-38-28(18-22)32(44)37-2/h3-16,18H,1,17,19H2,2H3,(H,37,44)(H,40,43).

What are the key properties of N-methyl-4-[5-[2-[4-[2-(pyrazol-1-ylmethyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide?

N-methyl-4-[5-[2-[4-[2-(pyrazol-1-ylmethyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide has a molecular weight of 613.60 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[5-[2-[4-[2-(pyrazol-1-ylmethyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide is sourced from PubChem (CID 58263849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).