N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide

C23H18F4N6O3S — CID 171501305

IUPACN-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCc1cnc(S(C)(=O)=O)c(N(Cc2ccc3cc(F)c(N)nc3c2)C(=O)c2cnc(C(F)(F)F)nc2)c1
InChIInChI=1S/C23H18F4N6O3S/c1-12-5-18(20(29-8-12)37(2,35)36)33(21(34)15-9-30-22(31-10-15)23(25,26)27)11-13-3-4-14-7-16(24)19(28)32-17(14)6-13/h3-10H,11H2,1-2H3,(H2,28,32)
InChIKeyWDQXSFMXHNYGEL-UHFFFAOYSA-N
MW534.50 g/mol
LogP3.72
Rot. Bonds5

About N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide

N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 171501305) has the molecular formula C23H18F4N6O3S and a molecular weight of 534.50 g/mol. Its IUPAC name is N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID171501305
Molecular FormulaC23H18F4N6O3S
Molecular Weight534.50 g/mol
Exact Mass534.11
IUPAC NameN-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCc1cnc(S(C)(=O)=O)c(N(Cc2ccc3cc(F)c(N)nc3c2)C(=O)c2cnc(C(F)(F)F)nc2)c1
InChIInChI=1S/C23H18F4N6O3S/c1-12-5-18(20(29-8-12)37(2,35)36)33(21(34)15-9-30-22(31-10-15)23(25,26)27)11-13-3-4-14-7-16(24)19(28)32-17(14)6-13/h3-10H,11H2,1-2H3,(H2,28,32)
InChIKeyWDQXSFMXHNYGEL-UHFFFAOYSA-N
XLogP3.72
TPSA132.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide (CID 171501305) is N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide is Cc1cnc(S(C)(=O)=O)c(N(Cc2ccc3cc(F)c(N)nc3c2)C(=O)c2cnc(C(F)(F)F)nc2)c1.
What is the InChIKey of N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is WDQXSFMXHNYGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N6O3S/c1-12-5-18(20(29-8-12)37(2,35)36)33(21(34)15-9-30-22(31-10-15)23(25,26)27)11-13-3-4-14-7-16(24)19(28)32-17(14)6-13/h3-10H,11H2,1-2H3,(H2,28,32).
What are the key properties of N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 534.50 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 171501305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).