2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide;methanol;methylsulfanylmethane

C22H29F5N4O2S2 — CID 176694650

About 2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide;methanol;methylsulfanylmethane

2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide;methanol;methylsulfanylmethane (PubChem CID 176694650) has the molecular formula C22H29F5N4O2S2 and a molecular weight of 540.62 g/mol. Its IUPAC name is 2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide;methanol;methylsulfanylmethane.

Molecular Properties

• Compound Name: 2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide;methanol;methylsulfanylmethane
• PubChem CID: 176694650
• Molecular Formula: C22H29F5N4O2S2
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.17
• IUPAC Name: 2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide;methanol;methylsulfanylmethane
• SMILES: CO.CSC.CSc1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCC(F)(F)C(C)C2)ccn1
• InChI: InChI=1S/C19H19F5N4OS.C2H6S.CH4O/c1-11-10-28(6-4-18(11,20)21)16-14(7-12(9-26-16)19(22,23)24)17(29)27-13-3-5-25-15(8-13)30-2;1-3-2;1-2/h3,5,7-9,11H,4,6,10H2,1-2H3,(H,25,27,29);1-2H3;2H,1H3
• InChIKey: GKYYAMFSLKNJJW-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide;methanol;methylsulfanylmethane?

The IUPAC name of 2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide;methanol;methylsulfanylmethane (CID 176694650) is 2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide;methanol;methylsulfanylmethane.

What is the SMILES notation for 2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide;methanol;methylsulfanylmethane?

The canonical SMILES for 2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide;methanol;methylsulfanylmethane is CO.CSC.CSc1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCC(F)(F)C(C)C2)ccn1.

What is the InChIKey of 2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide;methanol;methylsulfanylmethane?

The InChIKey is GKYYAMFSLKNJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5N4OS.C2H6S.CH4O/c1-11-10-28(6-4-18(11,20)21)16-14(7-12(9-26-16)19(22,23)24)17(29)27-13-3-5-25-15(8-13)30-2;1-3-2;1-2/h3,5,7-9,11H,4,6,10H2,1-2H3,(H,25,27,29);1-2H3;2H,1H3.

What are the key properties of 2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide;methanol;methylsulfanylmethane?

2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide;methanol;methylsulfanylmethane has a molecular weight of 540.62 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide;methanol;methylsulfanylmethane is sourced from PubChem (CID 176694650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).