N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide

C23H17F4N5O3S — CID 171501673

IUPACN-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ncccc1N(Cc1ccc2cc(F)c(N)nc2c1)C(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C23H17F4N5O3S/c1-36(34,35)21-18(3-2-8-29-21)32(22(33)15-6-7-19(30-11-15)23(25,26)27)12-13-4-5-14-10-16(24)20(28)31-17(14)9-13/h2-11H,12H2,1H3,(H2,28,31)
InChIKeyMHDLJEYLLHFFSV-UHFFFAOYSA-N
MW519.48 g/mol
LogP4.02
Rot. Bonds5

About N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide

N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 171501673) has the molecular formula C23H17F4N5O3S and a molecular weight of 519.48 g/mol. Its IUPAC name is N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID171501673
Molecular FormulaC23H17F4N5O3S
Molecular Weight519.48 g/mol
Exact Mass519.10
IUPAC NameN-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ncccc1N(Cc1ccc2cc(F)c(N)nc2c1)C(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C23H17F4N5O3S/c1-36(34,35)21-18(3-2-8-29-21)32(22(33)15-6-7-19(30-11-15)23(25,26)27)12-13-4-5-14-10-16(24)20(28)31-17(14)9-13/h2-11H,12H2,1H3,(H2,28,31)
InChIKeyMHDLJEYLLHFFSV-UHFFFAOYSA-N
XLogP4.02
TPSA119.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide (CID 171501673) is N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide is CS(=O)(=O)c1ncccc1N(Cc1ccc2cc(F)c(N)nc2c1)C(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is MHDLJEYLLHFFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N5O3S/c1-36(34,35)21-18(3-2-8-29-21)32(22(33)15-6-7-19(30-11-15)23(25,26)27)12-13-4-5-14-10-16(24)20(28)31-17(14)9-13/h2-11H,12H2,1H3,(H2,28,31).
What are the key properties of N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 519.48 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 171501673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).