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

C27H22ClFN4O3S — CID 118213145

IUPACN-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(2-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1ccc2cc(Cc3cc(C(=O)NCc4ccc5[nH]cc(Cl)c5c4F)ccn3)cc(S(C)(=O)=O)c2n1
InChIInChI=1S/C27H22ClFN4O3S/c1-15-3-4-17-9-16(11-23(26(17)33-15)37(2,35)36)10-20-12-18(7-8-30-20)27(34)32-13-19-5-6-22-24(25(19)29)21(28)14-31-22/h3-9,11-12,14,31H,10,13H2,1-2H3,(H,32,34)
InChIKeyVXYNBMFIXXIKFK-UHFFFAOYSA-N
MW537.02 g/mol
LogP5.14
Rot. Bonds6

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

N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(2-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide (PubChem CID 118213145) 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-[(2-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(2-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
PubChem CID118213145
Molecular FormulaC27H22ClFN4O3S
Molecular Weight537.02 g/mol
Exact Mass536.11
IUPAC NameN-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(2-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1ccc2cc(Cc3cc(C(=O)NCc4ccc5[nH]cc(Cl)c5c4F)ccn3)cc(S(C)(=O)=O)c2n1
InChIInChI=1S/C27H22ClFN4O3S/c1-15-3-4-17-9-16(11-23(26(17)33-15)37(2,35)36)10-20-12-18(7-8-30-20)27(34)32-13-19-5-6-22-24(25(19)29)21(28)14-31-22/h3-9,11-12,14,31H,10,13H2,1-2H3,(H,32,34)
InChIKeyVXYNBMFIXXIKFK-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-4-fluoro-1H-indol-5-yl)methyl]-2-[(2-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(2-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide (CID 118213145) is N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(2-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-[(2-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(2-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide is Cc1ccc2cc(Cc3cc(C(=O)NCc4ccc5[nH]cc(Cl)c5c4F)ccn3)cc(S(C)(=O)=O)c2n1.
What is the InChIKey of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(2-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The InChIKey is VXYNBMFIXXIKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN4O3S/c1-15-3-4-17-9-16(11-23(26(17)33-15)37(2,35)36)10-20-12-18(7-8-30-20)27(34)32-13-19-5-6-22-24(25(19)29)21(28)14-31-22/h3-9,11-12,14,31H,10,13H2,1-2H3,(H,32,34).
What are the key properties of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(2-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(2-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-[(2-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118213145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).