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

C27H23FN4O3S — CID 118665345

IUPACN-[(6-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)NCc4cc5cc[nH]c5cc4F)ccn3)cc2c1
InChIInChI=1S/C27H23FN4O3S/c1-16-7-20-8-17(10-25(36(2,34)35)26(20)31-14-16)9-22-12-19(4-5-29-22)27(33)32-15-21-11-18-3-6-30-24(18)13-23(21)28/h3-8,10-14,30H,9,15H2,1-2H3,(H,32,33)
InChIKeyJOIGNBGOTQEXSU-UHFFFAOYSA-N
MW502.57 g/mol
LogP4.48
Rot. Bonds6

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

N-[(6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide (PubChem CID 118665345) has the molecular formula C27H23FN4O3S and a molecular weight of 502.57 g/mol. Its IUPAC name is N-[(6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
PubChem CID118665345
Molecular FormulaC27H23FN4O3S
Molecular Weight502.57 g/mol
Exact Mass502.15
IUPAC NameN-[(6-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)NCc4cc5cc[nH]c5cc4F)ccn3)cc2c1
InChIInChI=1S/C27H23FN4O3S/c1-16-7-20-8-17(10-25(36(2,34)35)26(20)31-14-16)9-22-12-19(4-5-29-22)27(33)32-15-21-11-18-3-6-30-24(18)13-23(21)28/h3-8,10-14,30H,9,15H2,1-2H3,(H,32,33)
InChIKeyJOIGNBGOTQEXSU-UHFFFAOYSA-N
XLogP4.48
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide (CID 118665345) is N-[(6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(6-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)NCc4cc5cc[nH]c5cc4F)ccn3)cc2c1.
What is the InChIKey of N-[(6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The InChIKey is JOIGNBGOTQEXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O3S/c1-16-7-20-8-17(10-25(36(2,34)35)26(20)31-14-16)9-22-12-19(4-5-29-22)27(33)32-15-21-11-18-3-6-30-24(18)13-23(21)28/h3-8,10-14,30H,9,15H2,1-2H3,(H,32,33).
What are the key properties of N-[(6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
N-[(6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide has a molecular weight of 502.57 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118665345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).