N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide

C27H22ClFN4O3S — CID 118213012

IUPACN-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1cnc2c(S(C)(=O)=O)cc(Cc3cc(C(=O)NCc4ccc5[nH]cc(Cl)c5c4F)ccn3)cc2c1
InChIInChI=1S/C27H22ClFN4O3S/c1-15-7-19-8-16(10-23(37(2,35)36)26(19)32-12-15)9-20-11-17(5-6-30-20)27(34)33-13-18-3-4-22-24(25(18)29)21(28)14-31-22/h3-8,10-12,14,31H,9,13H2,1-2H3,(H,33,34)
InChIKeyRIPJTLFXOCXAJL-UHFFFAOYSA-N
MW537.02 g/mol
LogP5.14
Rot. Bonds6

About N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide

N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide (PubChem CID 118213012) has the molecular formula C27H22ClFN4O3S and a molecular weight of 537.02 g/mol. Its IUPAC name is N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
PubChem CID118213012
Molecular FormulaC27H22ClFN4O3S
Molecular Weight537.02 g/mol
Exact Mass536.11
IUPAC NameN-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1cnc2c(S(C)(=O)=O)cc(Cc3cc(C(=O)NCc4ccc5[nH]cc(Cl)c5c4F)ccn3)cc2c1
InChIInChI=1S/C27H22ClFN4O3S/c1-15-7-19-8-16(10-23(37(2,35)36)26(19)32-12-15)9-20-11-17(5-6-30-20)27(34)33-13-18-3-4-22-24(25(18)29)21(28)14-31-22/h3-8,10-12,14,31H,9,13H2,1-2H3,(H,33,34)
InChIKeyRIPJTLFXOCXAJL-UHFFFAOYSA-N
XLogP5.14
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.02
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-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-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide (CID 118213012) is N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide is Cc1cnc2c(S(C)(=O)=O)cc(Cc3cc(C(=O)NCc4ccc5[nH]cc(Cl)c5c4F)ccn3)cc2c1.
What is the InChIKey of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The InChIKey is RIPJTLFXOCXAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN4O3S/c1-15-7-19-8-16(10-23(37(2,35)36)26(19)32-12-15)9-20-11-17(5-6-30-20)27(34)33-13-18-3-4-22-24(25(18)29)21(28)14-31-22/h3-8,10-12,14,31H,9,13H2,1-2H3,(H,33,34).
What are the key properties of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide has a molecular weight of 537.02 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118213012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).