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N-[[6-amino-2-methyl-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-methyl-8-methylsulfonylquinolin-2-yl)methyl]pyridine-4-carboxamide

C26H24F3N5O3S — CID 118213032

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[[6-amino-2-methyl-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-methyl-8-methylsulfonylquinolin-2-yl)methyl]pyridine-4-carboxamide
SMILESCc1cc2cccc(S(C)(=O)=O)c2nc1Cc1cc(C(=O)NCc2cc(C(F)(F)F)c(N)nc2C)ccn1
InChIInChI=1S/C26H24F3N5O3S/c1-14-9-16-5-4-6-22(38(3,36)37)23(16)34-21(14)12-19-10-17(7-8-31-19)25(35)32-13-18-11-20(26(27,28)29)24(30)33-15(18)2/h4-11H,12-13H2,1-3H3,(H2,30,33)(H,32,35)
InChIKeyNYWMOBJPOLNHBS-UHFFFAOYSA-N
MW543.57 g/mol
LogP4.17
Rot. Bonds6

About N-[[6-amino-2-methyl-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-methyl-8-methylsulfonylquinolin-2-yl)methyl]pyridine-4-carboxamide

N-[[6-amino-2-methyl-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-methyl-8-methylsulfonylquinolin-2-yl)methyl]pyridine-4-carboxamide (PubChem CID 118213032) has the molecular formula C26H24F3N5O3S and a molecular weight of 543.57 g/mol. Its IUPAC name is N-[[6-amino-2-methyl-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-methyl-8-methylsulfonylquinolin-2-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[6-amino-2-methyl-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-methyl-8-methylsulfonylquinolin-2-yl)methyl]pyridine-4-carboxamide
PubChem CID118213032
Molecular FormulaC26H24F3N5O3S
Molecular Weight543.57 g/mol
Exact Mass543.16
IUPAC NameN-[[6-amino-2-methyl-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-methyl-8-methylsulfonylquinolin-2-yl)methyl]pyridine-4-carboxamide
SMILESCc1cc2cccc(S(C)(=O)=O)c2nc1Cc1cc(C(=O)NCc2cc(C(F)(F)F)c(N)nc2C)ccn1
InChIInChI=1S/C26H24F3N5O3S/c1-14-9-16-5-4-6-22(38(3,36)37)23(16)34-21(14)12-19-10-17(7-8-31-19)25(35)32-13-18-11-20(26(27,28)29)24(30)33-15(18)2/h4-11H,12-13H2,1-3H3,(H2,30,33)(H,32,35)
InChIKeyNYWMOBJPOLNHBS-UHFFFAOYSA-N
XLogP4.17
TPSA127.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.57
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[6-amino-2-methyl-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-methyl-8-methylsulfonylquinolin-2-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of N-[[6-amino-2-methyl-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-methyl-8-methylsulfonylquinolin-2-yl)methyl]pyridine-4-carboxamide (CID 118213032) is N-[[6-amino-2-methyl-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-methyl-8-methylsulfonylquinolin-2-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[[6-amino-2-methyl-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-methyl-8-methylsulfonylquinolin-2-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[[6-amino-2-methyl-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-methyl-8-methylsulfonylquinolin-2-yl)methyl]pyridine-4-carboxamide is Cc1cc2cccc(S(C)(=O)=O)c2nc1Cc1cc(C(=O)NCc2cc(C(F)(F)F)c(N)nc2C)ccn1.
What is the InChIKey of N-[[6-amino-2-methyl-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-methyl-8-methylsulfonylquinolin-2-yl)methyl]pyridine-4-carboxamide?
The InChIKey is NYWMOBJPOLNHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O3S/c1-14-9-16-5-4-6-22(38(3,36)37)23(16)34-21(14)12-19-10-17(7-8-31-19)25(35)32-13-18-11-20(26(27,28)29)24(30)33-15(18)2/h4-11H,12-13H2,1-3H3,(H2,30,33)(H,32,35).
What are the key properties of N-[[6-amino-2-methyl-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-methyl-8-methylsulfonylquinolin-2-yl)methyl]pyridine-4-carboxamide?
N-[[6-amino-2-methyl-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-methyl-8-methylsulfonylquinolin-2-yl)methyl]pyridine-4-carboxamide has a molecular weight of 543.57 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-amino-2-methyl-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-methyl-8-methylsulfonylquinolin-2-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118213032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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