N-[3-[1,1-difluoro-2-(methylamino)-2-oxoethyl]phenyl]-1-[4-(1-fluoroethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide

C27H24F3N5O4 — CID 155721609

About N-[3-[1,1-difluoro-2-(methylamino)-2-oxoethyl]phenyl]-1-[4-(1-fluoroethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide

N-[3-[1,1-difluoro-2-(methylamino)-2-oxoethyl]phenyl]-1-[4-(1-fluoroethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (PubChem CID 155721609) has the molecular formula C27H24F3N5O4 and a molecular weight of 539.51 g/mol. Its IUPAC name is N-[3-[1,1-difluoro-2-(methylamino)-2-oxoethyl]phenyl]-1-[4-(1-fluoroethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1,1-difluoro-2-(methylamino)-2-oxoethyl]phenyl]-1-[4-(1-fluoroethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
• PubChem CID: 155721609
• Molecular Formula: C27H24F3N5O4
• Molecular Weight: 539.51 g/mol
• Exact Mass: 539.18
• IUPAC Name: N-[3-[1,1-difluoro-2-(methylamino)-2-oxoethyl]phenyl]-1-[4-(1-fluoroethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
• SMILES: CNC(=O)C(F)(F)c1cccc(NC(=O)C2C(=O)N(c3ccc(OC(C)F)c(-c4ccccn4)c3)N=C2C)c1
• InChI: InChI=1S/C27H24F3N5O4/c1-15-23(24(36)33-18-8-6-7-17(13-18)27(29,30)26(38)31-3)25(37)35(34-15)19-10-11-22(39-16(2)28)20(14-19)21-9-4-5-12-32-21/h4-14,16,23H,1-3H3,(H,31,38)(H,33,36)
• InChIKey: NTXXTSDVGNDFLS-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 112.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.51
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[1,1-difluoro-2-(methylamino)-2-oxoethyl]phenyl]-1-[4-(1-fluoroethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?

The IUPAC name of N-[3-[1,1-difluoro-2-(methylamino)-2-oxoethyl]phenyl]-1-[4-(1-fluoroethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (CID 155721609) is N-[3-[1,1-difluoro-2-(methylamino)-2-oxoethyl]phenyl]-1-[4-(1-fluoroethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.

What is the SMILES notation for N-[3-[1,1-difluoro-2-(methylamino)-2-oxoethyl]phenyl]-1-[4-(1-fluoroethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?

The canonical SMILES for N-[3-[1,1-difluoro-2-(methylamino)-2-oxoethyl]phenyl]-1-[4-(1-fluoroethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is CNC(=O)C(F)(F)c1cccc(NC(=O)C2C(=O)N(c3ccc(OC(C)F)c(-c4ccccn4)c3)N=C2C)c1.

What is the InChIKey of N-[3-[1,1-difluoro-2-(methylamino)-2-oxoethyl]phenyl]-1-[4-(1-fluoroethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?

The InChIKey is NTXXTSDVGNDFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O4/c1-15-23(24(36)33-18-8-6-7-17(13-18)27(29,30)26(38)31-3)25(37)35(34-15)19-10-11-22(39-16(2)28)20(14-19)21-9-4-5-12-32-21/h4-14,16,23H,1-3H3,(H,31,38)(H,33,36).

What are the key properties of N-[3-[1,1-difluoro-2-(methylamino)-2-oxoethyl]phenyl]-1-[4-(1-fluoroethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?

N-[3-[1,1-difluoro-2-(methylamino)-2-oxoethyl]phenyl]-1-[4-(1-fluoroethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide has a molecular weight of 539.51 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1,1-difluoro-2-(methylamino)-2-oxoethyl]phenyl]-1-[4-(1-fluoroethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 155721609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).