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

C32H42F2N8O2 — CID 58227864

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

N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-morpholin-4-ylpyrimidin-5-yl)ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide (PubChem CID 58227864) has the molecular formula C32H42F2N8O2 and a molecular weight of 608.74 g/mol. Its IUPAC name is N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-morpholin-4-ylpyrimidin-5-yl)ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-morpholin-4-ylpyrimidin-5-yl)ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide
• PubChem CID: 58227864
• Molecular Formula: C32H42F2N8O2
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.34
• IUPAC Name: N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-morpholin-4-ylpyrimidin-5-yl)ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide
• SMILES: CC(C)N1CCN(c2ccc3c(C(=O)NCC(c4cnc(N5CCOCC5)nc4)N4CCC(F)(F)CC4)cccc3n2)CC1
• InChI: InChI=1S/C32H42F2N8O2/c1-23(2)39-12-14-41(15-13-39)29-7-6-25-26(4-3-5-27(25)38-29)30(43)35-22-28(40-10-8-32(33,34)9-11-40)24-20-36-31(37-21-24)42-16-18-44-19-17-42/h3-7,20-21,23,28H,8-19,22H2,1-2H3,(H,35,43)
• InChIKey: ZSYWRSNJBLHJRY-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 89.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-morpholin-4-ylpyrimidin-5-yl)ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide (CID 58227864) is N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-morpholin-4-ylpyrimidin-5-yl)ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide.

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

The canonical SMILES for N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-morpholin-4-ylpyrimidin-5-yl)ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide is CC(C)N1CCN(c2ccc3c(C(=O)NCC(c4cnc(N5CCOCC5)nc4)N4CCC(F)(F)CC4)cccc3n2)CC1.

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

The InChIKey is ZSYWRSNJBLHJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F2N8O2/c1-23(2)39-12-14-41(15-13-39)29-7-6-25-26(4-3-5-27(25)38-29)30(43)35-22-28(40-10-8-32(33,34)9-11-40)24-20-36-31(37-21-24)42-16-18-44-19-17-42/h3-7,20-21,23,28H,8-19,22H2,1-2H3,(H,35,43).

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

N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-morpholin-4-ylpyrimidin-5-yl)ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide has a molecular weight of 608.74 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-morpholin-4-ylpyrimidin-5-yl)ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide is sourced from PubChem (CID 58227864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).