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

C26H19Cl2FN4O3S — CID 118212213

IUPACN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCS(=O)(=O)c1cc(Cc2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccn2)cc2cc(Cl)cnc12
InChIInChI=1S/C26H19Cl2FN4O3S/c1-37(35,36)24-6-14(4-16-7-18(27)12-32-25(16)24)5-19-8-15(2-3-30-19)26(34)33-11-17-9-20-21(28)13-31-23(20)10-22(17)29/h2-4,6-10,12-13,31H,5,11H2,1H3,(H,33,34)
InChIKeyJHEOACUKXNFFDI-UHFFFAOYSA-N
MW557.43 g/mol
LogP5.48
Rot. Bonds6

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

N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide (PubChem CID 118212213) has the molecular formula C26H19Cl2FN4O3S and a molecular weight of 557.43 g/mol. Its IUPAC name is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
PubChem CID118212213
Molecular FormulaC26H19Cl2FN4O3S
Molecular Weight557.43 g/mol
Exact Mass556.05
IUPAC NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCS(=O)(=O)c1cc(Cc2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccn2)cc2cc(Cl)cnc12
InChIInChI=1S/C26H19Cl2FN4O3S/c1-37(35,36)24-6-14(4-16-7-18(27)12-32-25(16)24)5-19-8-15(2-3-30-19)26(34)33-11-17-9-20-21(28)13-31-23(20)10-22(17)29/h2-4,6-10,12-13,31H,5,11H2,1H3,(H,33,34)
InChIKeyJHEOACUKXNFFDI-UHFFFAOYSA-N
XLogP5.48
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.43
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide (CID 118212213) is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide is CS(=O)(=O)c1cc(Cc2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccn2)cc2cc(Cl)cnc12.
What is the InChIKey of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The InChIKey is JHEOACUKXNFFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2FN4O3S/c1-37(35,36)24-6-14(4-16-7-18(27)12-32-25(16)24)5-19-8-15(2-3-30-19)26(34)33-11-17-9-20-21(28)13-31-23(20)10-22(17)29/h2-4,6-10,12-13,31H,5,11H2,1H3,(H,33,34).
What are the key properties of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide has a molecular weight of 557.43 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118212213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).