N-[2-[[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]-4,5-difluorophenyl]-5-(trifluoromethyl)pyridine-3-carboxamide

C26H24F5N5O5 — CID 174715423

About N-[2-[[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]-4,5-difluorophenyl]-5-(trifluoromethyl)pyridine-3-carboxamide

N-[2-[[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]-4,5-difluorophenyl]-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 174715423) has the molecular formula C26H24F5N5O5 and a molecular weight of 581.50 g/mol. Its IUPAC name is N-[2-[[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]-4,5-difluorophenyl]-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]-4,5-difluorophenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 174715423
• Molecular Formula: C26H24F5N5O5
• Molecular Weight: 581.50 g/mol
• Exact Mass: 581.17
• IUPAC Name: N-[2-[[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]-4,5-difluorophenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: C[C@@H]1C[C@@H](CC(NC(=O)c2cc(F)c(F)cc2NC(=O)c2cncc(C(F)(F)F)c2)C(=O)C(=O)NC2CC2)C(=O)N1
• InChI: InChI=1S/C26H24F5N5O5/c1-11-4-12(22(38)33-11)6-20(21(37)25(41)34-15-2-3-15)36-24(40)16-7-17(27)18(28)8-19(16)35-23(39)13-5-14(10-32-9-13)26(29,30)31/h5,7-12,15,20H,2-4,6H2,1H3,(H,33,38)(H,34,41)(H,35,39)(H,36,40)/t11-,12+,20?/m1/s1
• InChIKey: ORETYXXNTNYGSO-NPMNHOIDSA-N
• XLogP: 2.49
• TPSA: 146.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.50
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]-4,5-difluorophenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of N-[2-[[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]-4,5-difluorophenyl]-5-(trifluoromethyl)pyridine-3-carboxamide (CID 174715423) is N-[2-[[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]-4,5-difluorophenyl]-5-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[2-[[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]-4,5-difluorophenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[2-[[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]-4,5-difluorophenyl]-5-(trifluoromethyl)pyridine-3-carboxamide is C[C@@H]1C[C@@H](CC(NC(=O)c2cc(F)c(F)cc2NC(=O)c2cncc(C(F)(F)F)c2)C(=O)C(=O)NC2CC2)C(=O)N1.

What is the InChIKey of N-[2-[[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]-4,5-difluorophenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is ORETYXXNTNYGSO-NPMNHOIDSA-N. The full InChI is InChI=1S/C26H24F5N5O5/c1-11-4-12(22(38)33-11)6-20(21(37)25(41)34-15-2-3-15)36-24(40)16-7-17(27)18(28)8-19(16)35-23(39)13-5-14(10-32-9-13)26(29,30)31/h5,7-12,15,20H,2-4,6H2,1H3,(H,33,38)(H,34,41)(H,35,39)(H,36,40)/t11-,12+,20?/m1/s1.

What are the key properties of N-[2-[[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]-4,5-difluorophenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?

N-[2-[[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]-4,5-difluorophenyl]-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 581.50 g/mol, XLogP of 2.49, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]-4,5-difluorophenyl]-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 174715423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).