N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide

C27H32F2N6O2 — CID 58228206

About N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide

N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide (PubChem CID 58228206) has the molecular formula C27H32F2N6O2 and a molecular weight of 510.59 g/mol. Its IUPAC name is N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide
• PubChem CID: 58228206
• Molecular Formula: C27H32F2N6O2
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.26
• IUPAC Name: N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide
• SMILES: CCOc1ncc(C(CNC(=O)c2cccc3nc(N4CCCC4)ccc23)N2CCC(F)(F)CC2)cn1
• InChI: InChI=1S/C27H32F2N6O2/c1-2-37-26-31-16-19(17-32-26)23(34-14-10-27(28,29)11-15-34)18-30-25(36)21-6-5-7-22-20(21)8-9-24(33-22)35-12-3-4-13-35/h5-9,16-17,23H,2-4,10-15,18H2,1H3,(H,30,36)
• InChIKey: PVUKSVPCWKIXKH-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide?

The IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide (CID 58228206) is N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide.

What is the SMILES notation for N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide?

The canonical SMILES for N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide is CCOc1ncc(C(CNC(=O)c2cccc3nc(N4CCCC4)ccc23)N2CCC(F)(F)CC2)cn1.

What is the InChIKey of N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide?

The InChIKey is PVUKSVPCWKIXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O2/c1-2-37-26-31-16-19(17-32-26)23(34-14-10-27(28,29)11-15-34)18-30-25(36)21-6-5-7-22-20(21)8-9-24(33-22)35-12-3-4-13-35/h5-9,16-17,23H,2-4,10-15,18H2,1H3,(H,30,36).

What are the key properties of N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide?

N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide has a molecular weight of 510.59 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide is sourced from PubChem (CID 58228206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).