6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[trimethyl(oxo)-λ6-sulfanyl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

C24H28ClF2N5O2S — CID 162557905

About 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[trimethyl(oxo)-λ6-sulfanyl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[trimethyl(oxo)-λ6-sulfanyl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (PubChem CID 162557905) has the molecular formula C24H28ClF2N5O2S and a molecular weight of 524.04 g/mol. Its IUPAC name is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[trimethyl(oxo)-λ6-sulfanyl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[trimethyl(oxo)-λ6-sulfanyl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
• PubChem CID: 162557905
• Molecular Formula: C24H28ClF2N5O2S
• Molecular Weight: 524.04 g/mol
• Exact Mass: 523.16
• IUPAC Name: 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[trimethyl(oxo)-λ6-sulfanyl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
• SMILES: CS(C)(C)(=O)c1ncc(C(CNC(=O)c2c(Cl)ccc3ncccc23)N2CCC(F)(F)CC2)cn1
• InChI: InChI=1S/C24H28ClF2N5O2S/c1-35(2,3,34)23-30-13-16(14-31-23)20(32-11-8-24(26,27)9-12-32)15-29-22(33)21-17-5-4-10-28-19(17)7-6-18(21)25/h4-7,10,13-14,20H,8-9,11-12,15H2,1-3H3,(H,29,33)
• InChIKey: MUAQRSHAZPIRBX-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.04
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[trimethyl(oxo)-λ6-sulfanyl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

The IUPAC name of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[trimethyl(oxo)-λ6-sulfanyl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (CID 162557905) is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[trimethyl(oxo)-λ6-sulfanyl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

What is the SMILES notation for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[trimethyl(oxo)-λ6-sulfanyl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

The canonical SMILES for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[trimethyl(oxo)-λ6-sulfanyl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is CS(C)(C)(=O)c1ncc(C(CNC(=O)c2c(Cl)ccc3ncccc23)N2CCC(F)(F)CC2)cn1.

What is the InChIKey of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[trimethyl(oxo)-λ6-sulfanyl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

The InChIKey is MUAQRSHAZPIRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF2N5O2S/c1-35(2,3,34)23-30-13-16(14-31-23)20(32-11-8-24(26,27)9-12-32)15-29-22(33)21-17-5-4-10-28-19(17)7-6-18(21)25/h4-7,10,13-14,20H,8-9,11-12,15H2,1-3H3,(H,29,33).

What are the key properties of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[trimethyl(oxo)-λ6-sulfanyl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[trimethyl(oxo)-λ6-sulfanyl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 524.04 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[trimethyl(oxo)-λ6-sulfanyl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 162557905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).