N-[3-acetyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide

C₃₅H₃₂ClF₄N₅O₄ — CID 123171429

About N-[3-acetyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide

N-[3-acetyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide (PubChem CID 123171429) has the molecular formula C₃₅H₃₂ClF₄N₅O₄ and a molecular weight of 698.12 g/mol. Its IUPAC name is N-[3-acetyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-acetyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide
• PubChem CID: 123171429
• Molecular Formula: C₃₅H₃₂ClF₄N₅O₄
• Molecular Weight: 698.12 g/mol
• Exact Mass: 697.21
• IUPAC Name: N-[3-acetyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12
• InChI: InChI=1S/C35H32ClF4N5O4/c1-20(46)26-17-44(29-11-10-22(15-25(26)29)41-34(49)43-13-5-12-35(39,40)19-43)18-31(47)45-16-21(37)14-30(45)33(48)42-28-9-4-7-24(32(28)38)23-6-2-3-8-27(23)36/h2-4,6-11,15,17,21,30H,5,12-14,16,18-19H2,1H3,(H,41,49)(H,42,48)
• InChIKey: TWAZNJKSAQVBHB-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 103.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.12
LogP ≤ 5	7.14
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-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide?

The IUPAC name of N-[3-acetyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide (CID 123171429) is N-[3-acetyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide.

What is the SMILES notation for N-[3-acetyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide?

The canonical SMILES for N-[3-acetyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide is CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.

What is the InChIKey of N-[3-acetyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide?

The InChIKey is TWAZNJKSAQVBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClF4N5O4/c1-20(46)26-17-44(29-11-10-22(15-25(26)29)41-34(49)43-13-5-12-35(39,40)19-43)18-31(47)45-16-21(37)14-30(45)33(48)42-28-9-4-7-24(32(28)38)23-6-2-3-8-27(23)36/h2-4,6-11,15,17,21,30H,5,12-14,16,18-19H2,1H3,(H,41,49)(H,42,48).

What are the key properties of N-[3-acetyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide?

N-[3-acetyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide has a molecular weight of 698.12 g/mol, XLogP of 7.14, 7 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-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide is sourced from PubChem (CID 123171429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123171429 — identifiers, structure, computed properties (public domain)

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