N-[4-methyl-3-[6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C31H32F3N5O4S — CID 164735139

About N-[4-methyl-3-[6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[4-methyl-3-[6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 164735139) has the molecular formula C31H32F3N5O4S and a molecular weight of 627.69 g/mol. Its IUPAC name is N-[4-methyl-3-[6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 164735139
• Molecular Formula: C31H32F3N5O4S
• Molecular Weight: 627.69 g/mol
• Exact Mass: 627.21
• IUPAC Name: N-[4-methyl-3-[6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CC2CCN(S(C)(=O)=O)CC2)c(N2CCOCC2)c1
• InChI: InChI=1S/C31H32F3N5O4S/c1-21-3-5-25(37-30(40)23-7-10-35-29(18-23)31(32,33)34)19-26(21)24-17-28(38-13-15-43-16-14-38)27(36-20-24)6-4-22-8-11-39(12-9-22)44(2,41)42/h3,5,7,10,17-20,22H,8-9,11-16H2,1-2H3,(H,37,40)
• InChIKey: HEVBXMPQNTYZGP-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.69
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of N-[4-methyl-3-[6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 164735139) is N-[4-methyl-3-[6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[4-methyl-3-[6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for N-[4-methyl-3-[6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CC2CCN(S(C)(=O)=O)CC2)c(N2CCOCC2)c1.

What is the InChIKey of N-[4-methyl-3-[6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is HEVBXMPQNTYZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O4S/c1-21-3-5-25(37-30(40)23-7-10-35-29(18-23)31(32,33)34)19-26(21)24-17-28(38-13-15-43-16-14-38)27(36-20-24)6-4-22-8-11-39(12-9-22)44(2,41)42/h3,5,7,10,17-20,22H,8-9,11-16H2,1-2H3,(H,37,40).

What are the key properties of N-[4-methyl-3-[6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

N-[4-methyl-3-[6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 627.69 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 164735139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).