N-[2-(2-cyclopentylpyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide

C33H43F2N7O — CID 58228250

About N-[2-(2-cyclopentylpyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide

N-[2-(2-cyclopentylpyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide (PubChem CID 58228250) has the molecular formula C33H43F2N7O and a molecular weight of 591.75 g/mol. Its IUPAC name is N-[2-(2-cyclopentylpyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-cyclopentylpyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide
• PubChem CID: 58228250
• Molecular Formula: C33H43F2N7O
• Molecular Weight: 591.75 g/mol
• Exact Mass: 591.35
• IUPAC Name: N-[2-(2-cyclopentylpyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide
• SMILES: CC(C)N1CCN(c2ccc3c(C(=O)NCC(c4cnc(C5CCCC5)nc4)N4CCC(F)(F)CC4)cccc3n2)CC1
• InChI: InChI=1S/C33H43F2N7O/c1-23(2)40-16-18-42(19-17-40)30-11-10-26-27(8-5-9-28(26)39-30)32(43)38-22-29(41-14-12-33(34,35)13-15-41)25-20-36-31(37-21-25)24-6-3-4-7-24/h5,8-11,20-21,23-24,29H,3-4,6-7,12-19,22H2,1-2H3,(H,38,43)
• InChIKey: CJRXXCZDUHZQCO-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 77.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.75
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyclopentylpyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide?

The IUPAC name of N-[2-(2-cyclopentylpyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide (CID 58228250) is N-[2-(2-cyclopentylpyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide.

What is the SMILES notation for N-[2-(2-cyclopentylpyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide?

The canonical SMILES for N-[2-(2-cyclopentylpyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide is CC(C)N1CCN(c2ccc3c(C(=O)NCC(c4cnc(C5CCCC5)nc4)N4CCC(F)(F)CC4)cccc3n2)CC1.

What is the InChIKey of N-[2-(2-cyclopentylpyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide?

The InChIKey is CJRXXCZDUHZQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F2N7O/c1-23(2)40-16-18-42(19-17-40)30-11-10-26-27(8-5-9-28(26)39-30)32(43)38-22-29(41-14-12-33(34,35)13-15-41)25-20-36-31(37-21-25)24-6-3-4-7-24/h5,8-11,20-21,23-24,29H,3-4,6-7,12-19,22H2,1-2H3,(H,38,43).

What are the key properties of N-[2-(2-cyclopentylpyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide?

N-[2-(2-cyclopentylpyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide has a molecular weight of 591.75 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-cyclopentylpyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide is sourced from PubChem (CID 58228250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).