N-cyclopropyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide

C26H24F2N4O2 — CID 42661945

About N-cyclopropyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide

N-cyclopropyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide (PubChem CID 42661945) has the molecular formula C26H24F2N4O2 and a molecular weight of 462.50 g/mol. Its IUPAC name is N-cyclopropyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
• PubChem CID: 42661945
• Molecular Formula: C26H24F2N4O2
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.19
• IUPAC Name: N-cyclopropyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
• SMILES: O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NC2CC2)c1)Nc1ccc(F)cc1F
• InChI: InChI=1S/C26H24F2N4O2/c27-18-5-9-23(22(28)13-18)31-26(34)30-20-8-10-24(21(14-20)25(33)29-19-6-7-19)32-12-11-16-3-1-2-4-17(16)15-32/h1-5,8-10,13-14,19H,6-7,11-12,15H2,(H,29,33)(H2,30,31,34)
• InChIKey: UPDNRPYLRQDNOJ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.50
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide?

The IUPAC name of N-cyclopropyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide (CID 42661945) is N-cyclopropyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide.

What is the SMILES notation for N-cyclopropyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide?

The canonical SMILES for N-cyclopropyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide is O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NC2CC2)c1)Nc1ccc(F)cc1F.

What is the InChIKey of N-cyclopropyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide?

The InChIKey is UPDNRPYLRQDNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O2/c27-18-5-9-23(22(28)13-18)31-26(34)30-20-8-10-24(21(14-20)25(33)29-19-6-7-19)32-12-11-16-3-1-2-4-17(16)15-32/h1-5,8-10,13-14,19H,6-7,11-12,15H2,(H,29,33)(H2,30,31,34).

What are the key properties of N-cyclopropyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide?

N-cyclopropyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide has a molecular weight of 462.50 g/mol, XLogP of 5.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide is sourced from PubChem (CID 42661945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).