6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(fluoromethyl)pyrimidin-5-yl]ethyl]-2-[3-(hydroxymethyl)azetidin-1-yl]quinoline-5-carboxamide

C26H28ClF3N6O2 — CID 143883920

About 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(fluoromethyl)pyrimidin-5-yl]ethyl]-2-[3-(hydroxymethyl)azetidin-1-yl]quinoline-5-carboxamide

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(fluoromethyl)pyrimidin-5-yl]ethyl]-2-[3-(hydroxymethyl)azetidin-1-yl]quinoline-5-carboxamide (PubChem CID 143883920) has the molecular formula C26H28ClF3N6O2 and a molecular weight of 549.00 g/mol. Its IUPAC name is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(fluoromethyl)pyrimidin-5-yl]ethyl]-2-[3-(hydroxymethyl)azetidin-1-yl]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(fluoromethyl)pyrimidin-5-yl]ethyl]-2-[3-(hydroxymethyl)azetidin-1-yl]quinoline-5-carboxamide
• PubChem CID: 143883920
• Molecular Formula: C26H28ClF3N6O2
• Molecular Weight: 549.00 g/mol
• Exact Mass: 548.19
• IUPAC Name: 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(fluoromethyl)pyrimidin-5-yl]ethyl]-2-[3-(hydroxymethyl)azetidin-1-yl]quinoline-5-carboxamide
• SMILES: O=C(NCC(c1cnc(CF)nc1)N1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CC(CO)C3)ccc12
• InChI: InChI=1S/C26H28ClF3N6O2/c27-19-2-3-20-18(1-4-23(34-20)36-13-16(14-36)15-37)24(19)25(38)33-12-21(17-10-31-22(9-28)32-11-17)35-7-5-26(29,30)6-8-35/h1-4,10-11,16,21,37H,5-9,12-15H2,(H,33,38)
• InChIKey: UWLRMPKPUCFOEQ-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.00
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(fluoromethyl)pyrimidin-5-yl]ethyl]-2-[3-(hydroxymethyl)azetidin-1-yl]quinoline-5-carboxamide?

The IUPAC name of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(fluoromethyl)pyrimidin-5-yl]ethyl]-2-[3-(hydroxymethyl)azetidin-1-yl]quinoline-5-carboxamide (CID 143883920) is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(fluoromethyl)pyrimidin-5-yl]ethyl]-2-[3-(hydroxymethyl)azetidin-1-yl]quinoline-5-carboxamide.

What is the SMILES notation for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(fluoromethyl)pyrimidin-5-yl]ethyl]-2-[3-(hydroxymethyl)azetidin-1-yl]quinoline-5-carboxamide?

The canonical SMILES for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(fluoromethyl)pyrimidin-5-yl]ethyl]-2-[3-(hydroxymethyl)azetidin-1-yl]quinoline-5-carboxamide is O=C(NCC(c1cnc(CF)nc1)N1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CC(CO)C3)ccc12.

What is the InChIKey of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(fluoromethyl)pyrimidin-5-yl]ethyl]-2-[3-(hydroxymethyl)azetidin-1-yl]quinoline-5-carboxamide?

The InChIKey is UWLRMPKPUCFOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N6O2/c27-19-2-3-20-18(1-4-23(34-20)36-13-16(14-36)15-37)24(19)25(38)33-12-21(17-10-31-22(9-28)32-11-17)35-7-5-26(29,30)6-8-35/h1-4,10-11,16,21,37H,5-9,12-15H2,(H,33,38).

What are the key properties of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(fluoromethyl)pyrimidin-5-yl]ethyl]-2-[3-(hydroxymethyl)azetidin-1-yl]quinoline-5-carboxamide?

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(fluoromethyl)pyrimidin-5-yl]ethyl]-2-[3-(hydroxymethyl)azetidin-1-yl]quinoline-5-carboxamide has a molecular weight of 549.00 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(fluoromethyl)pyrimidin-5-yl]ethyl]-2-[3-(hydroxymethyl)azetidin-1-yl]quinoline-5-carboxamide is sourced from PubChem (CID 143883920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).