N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide

C30H31ClF3N5O4 — CID 130299646

About N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide

N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide (PubChem CID 130299646) has the molecular formula C30H31ClF3N5O4 and a molecular weight of 618.06 g/mol. Its IUPAC name is N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide
• PubChem CID: 130299646
• Molecular Formula: C30H31ClF3N5O4
• Molecular Weight: 618.06 g/mol
• Exact Mass: 617.20
• IUPAC Name: N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12
• InChI: InChI=1S/C30H31ClF3N5O4/c1-18(40)23-14-38(25-9-6-20(12-22(23)25)36-29(43)37-11-3-10-30(33,34)17-37)16-27(42)39(21-7-8-21)15-26(41)35-13-19-4-2-5-24(31)28(19)32/h2,4-6,9,12,14,21H,3,7-8,10-11,13,15-17H2,1H3,(H,35,41)(H,36,43)
• InChIKey: OORPXOZADLOOSX-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 103.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.06
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide?

The IUPAC name of N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide (CID 130299646) is N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide.

What is the SMILES notation for N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide?

The canonical SMILES for N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide is CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.

What is the InChIKey of N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide?

The InChIKey is OORPXOZADLOOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF3N5O4/c1-18(40)23-14-38(25-9-6-20(12-22(23)25)36-29(43)37-11-3-10-30(33,34)17-37)16-27(42)39(21-7-8-21)15-26(41)35-13-19-4-2-5-24(31)28(19)32/h2,4-6,9,12,14,21H,3,7-8,10-11,13,15-17H2,1H3,(H,35,41)(H,36,43).

What are the key properties of N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide?

N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide has a molecular weight of 618.06 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide is sourced from PubChem (CID 130299646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).