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

C26H20ClFN4O3S — CID 118212678

IUPACN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCS(=O)(=O)c1ccc2cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)ccc2n1
InChIInChI=1S/C26H20ClFN4O3S/c1-36(34,35)25-5-3-16-8-15(2-4-23(16)32-25)9-19-10-17(6-7-29-19)26(33)31-13-18-11-20-21(27)14-30-24(20)12-22(18)28/h2-8,10-12,14,30H,9,13H2,1H3,(H,31,33)
InChIKeyURHHGZRDZIHONJ-UHFFFAOYSA-N
MW522.99 g/mol
LogP4.83
Rot. Bonds6

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

N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide (PubChem CID 118212678) has the molecular formula C26H20ClFN4O3S and a molecular weight of 522.99 g/mol. Its IUPAC name is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
PubChem CID118212678
Molecular FormulaC26H20ClFN4O3S
Molecular Weight522.99 g/mol
Exact Mass522.09
IUPAC NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCS(=O)(=O)c1ccc2cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)ccc2n1
InChIInChI=1S/C26H20ClFN4O3S/c1-36(34,35)25-5-3-16-8-15(2-4-23(16)32-25)9-19-10-17(6-7-29-19)26(33)31-13-18-11-20-21(27)14-30-24(20)12-22(18)28/h2-8,10-12,14,30H,9,13H2,1H3,(H,31,33)
InChIKeyURHHGZRDZIHONJ-UHFFFAOYSA-N
XLogP4.83
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.99
LogP ≤ 54.83
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-[(2-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide (CID 118212678) is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide is CS(=O)(=O)c1ccc2cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)ccc2n1.
What is the InChIKey of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The InChIKey is URHHGZRDZIHONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN4O3S/c1-36(34,35)25-5-3-16-8-15(2-4-23(16)32-25)9-19-10-17(6-7-29-19)26(33)31-13-18-11-20-21(27)14-30-24(20)12-22(18)28/h2-8,10-12,14,30H,9,13H2,1H3,(H,31,33).
What are the key properties of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide has a molecular weight of 522.99 g/mol, XLogP of 4.83, 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-[(2-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118212678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).