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;ethane;methanol;molecular hydrogen

C30H36F3N5O5 — CID 155721608

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;ethane;methanol;molecular hydrogen

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;ethane;methanol;molecular hydrogen (PubChem CID 155721608) has the molecular formula C30H36F3N5O5 and a molecular weight of 603.64 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;ethane;methanol;molecular hydrogen.

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;ethane;methanol;molecular hydrogen
• PubChem CID: 155721608
• Molecular Formula: C30H36F3N5O5
• Molecular Weight: 603.64 g/mol
• Exact Mass: 603.27
• 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;ethane;methanol;molecular hydrogen
• SMILES: CC.CNC(=O)C(F)(F)c1cccc(NC(=O)C2C(=O)N(c3ccc(OC(C)F)c(-c4ccccn4)c3)N=C2C)c1.CO.[H][H]
• InChI: InChI=1S/C27H24F3N5O4.C2H6.CH4O.H2/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;2*1-2;/h4-14,16,23H,1-3H3,(H,31,38)(H,33,36);1-2H3;2H,1H3;1H
• InChIKey: HQUDBXKMURUCHZ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 133.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.64
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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;ethane;methanol;molecular hydrogen?

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;ethane;methanol;molecular hydrogen (CID 155721608) 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;ethane;methanol;molecular hydrogen.

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;ethane;methanol;molecular hydrogen?

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;ethane;methanol;molecular hydrogen is CC.CNC(=O)C(F)(F)c1cccc(NC(=O)C2C(=O)N(c3ccc(OC(C)F)c(-c4ccccn4)c3)N=C2C)c1.CO.[H][H].

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;ethane;methanol;molecular hydrogen?

The InChIKey is HQUDBXKMURUCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O4.C2H6.CH4O.H2/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;2*1-2;/h4-14,16,23H,1-3H3,(H,31,38)(H,33,36);1-2H3;2H,1H3;1H.

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;ethane;methanol;molecular hydrogen?

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;ethane;methanol;molecular hydrogen has a molecular weight of 603.64 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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;ethane;methanol;molecular hydrogen is sourced from PubChem (CID 155721608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).