N-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide

C27H24F3N5O4S — CID 118213181

About N-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide

N-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide (PubChem CID 118213181) has the molecular formula C27H24F3N5O4S and a molecular weight of 571.58 g/mol. Its IUPAC name is N-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide
• PubChem CID: 118213181
• Molecular Formula: C27H24F3N5O4S
• Molecular Weight: 571.58 g/mol
• Exact Mass: 571.15
• IUPAC Name: N-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide
• SMILES: CS(=O)(=O)c1cc(Cc2cc(C(=O)NCc3ccc(N)nc3C(F)(F)F)ccn2)ccc1Cc1ccc[nH]c1=O
• InChI: InChI=1S/C27H24F3N5O4S/c1-40(38,39)22-12-16(4-5-17(22)13-18-3-2-9-33-25(18)36)11-21-14-19(8-10-32-21)26(37)34-15-20-6-7-23(31)35-24(20)27(28,29)30/h2-10,12,14H,11,13,15H2,1H3,(H2,31,35)(H,33,36)(H,34,37)
• InChIKey: MAQKNKDOIQYOJZ-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 147.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.58
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide?

The IUPAC name of N-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide (CID 118213181) is N-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide?

The canonical SMILES for N-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide is CS(=O)(=O)c1cc(Cc2cc(C(=O)NCc3ccc(N)nc3C(F)(F)F)ccn2)ccc1Cc1ccc[nH]c1=O.

What is the InChIKey of N-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide?

The InChIKey is MAQKNKDOIQYOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O4S/c1-40(38,39)22-12-16(4-5-17(22)13-18-3-2-9-33-25(18)36)11-21-14-19(8-10-32-21)26(37)34-15-20-6-7-23(31)35-24(20)27(28,29)30/h2-10,12,14H,11,13,15H2,1H3,(H2,31,35)(H,33,36)(H,34,37).

What are the key properties of N-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide?

N-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 571.58 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118213181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).