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

C27H22ClFN4O3S — CID 118213217

IUPACN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-methyl-2-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide
SMILESCc1ccc2nc(S(C)(=O)=O)c(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)cc2c1
InChIInChI=1S/C27H22ClFN4O3S/c1-15-3-4-24-17(7-15)8-18(27(33-24)37(2,35)36)10-20-9-16(5-6-30-20)26(34)32-13-19-11-21-22(28)14-31-25(21)12-23(19)29/h3-9,11-12,14,31H,10,13H2,1-2H3,(H,32,34)
InChIKeyOXDNNQYYISTXOB-UHFFFAOYSA-N
MW537.02 g/mol
LogP5.14
Rot. Bonds6

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

N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-methyl-2-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide (PubChem CID 118213217) has the molecular formula C27H22ClFN4O3S and a molecular weight of 537.02 g/mol. Its IUPAC name is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-methyl-2-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-methyl-2-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide
PubChem CID118213217
Molecular FormulaC27H22ClFN4O3S
Molecular Weight537.02 g/mol
Exact Mass536.11
IUPAC NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-methyl-2-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide
SMILESCc1ccc2nc(S(C)(=O)=O)c(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)cc2c1
InChIInChI=1S/C27H22ClFN4O3S/c1-15-3-4-24-17(7-15)8-18(27(33-24)37(2,35)36)10-20-9-16(5-6-30-20)26(34)32-13-19-11-21-22(28)14-31-25(21)12-23(19)29/h3-9,11-12,14,31H,10,13H2,1-2H3,(H,32,34)
InChIKeyOXDNNQYYISTXOB-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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-methyl-2-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-methyl-2-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide (CID 118213217) is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-methyl-2-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-methyl-2-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-methyl-2-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide is Cc1ccc2nc(S(C)(=O)=O)c(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)cc2c1.
What is the InChIKey of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-methyl-2-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide?
The InChIKey is OXDNNQYYISTXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN4O3S/c1-15-3-4-24-17(7-15)8-18(27(33-24)37(2,35)36)10-20-9-16(5-6-30-20)26(34)32-13-19-11-21-22(28)14-31-25(21)12-23(19)29/h3-9,11-12,14,31H,10,13H2,1-2H3,(H,32,34).
What are the key properties of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-methyl-2-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide?
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-methyl-2-methylsulfonylquinolin-3-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-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-methyl-2-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118213217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).