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

C26H19ClF2N4O3S — CID 118212770

IUPACN-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-fluoro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCS(=O)(=O)c1cc(Cc2cc(C(=O)NCc3ccc4[nH]cc(Cl)c4c3F)ccn2)cc2cc(F)cnc12
InChIInChI=1S/C26H19ClF2N4O3S/c1-37(35,36)22-8-14(6-17-9-18(28)12-32-25(17)22)7-19-10-15(4-5-30-19)26(34)33-11-16-2-3-21-23(24(16)29)20(27)13-31-21/h2-6,8-10,12-13,31H,7,11H2,1H3,(H,33,34)
InChIKeyFUKPRFATEXHGSX-UHFFFAOYSA-N
MW540.98 g/mol
LogP4.97
Rot. Bonds6

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

N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-fluoro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide (PubChem CID 118212770) has the molecular formula C26H19ClF2N4O3S and a molecular weight of 540.98 g/mol. Its IUPAC name is N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-fluoro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-fluoro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
PubChem CID118212770
Molecular FormulaC26H19ClF2N4O3S
Molecular Weight540.98 g/mol
Exact Mass540.08
IUPAC NameN-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-fluoro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCS(=O)(=O)c1cc(Cc2cc(C(=O)NCc3ccc4[nH]cc(Cl)c4c3F)ccn2)cc2cc(F)cnc12
InChIInChI=1S/C26H19ClF2N4O3S/c1-37(35,36)22-8-14(6-17-9-18(28)12-32-25(17)22)7-19-10-15(4-5-30-19)26(34)33-11-16-2-3-21-23(24(16)29)20(27)13-31-21/h2-6,8-10,12-13,31H,7,11H2,1H3,(H,33,34)
InChIKeyFUKPRFATEXHGSX-UHFFFAOYSA-N
XLogP4.97
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.98
LogP ≤ 54.97
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-[(3-fluoro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-fluoro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide (CID 118212770) is N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-fluoro-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-[(3-fluoro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-fluoro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide is CS(=O)(=O)c1cc(Cc2cc(C(=O)NCc3ccc4[nH]cc(Cl)c4c3F)ccn2)cc2cc(F)cnc12.
What is the InChIKey of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-fluoro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The InChIKey is FUKPRFATEXHGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF2N4O3S/c1-37(35,36)22-8-14(6-17-9-18(28)12-32-25(17)22)7-19-10-15(4-5-30-19)26(34)33-11-16-2-3-21-23(24(16)29)20(27)13-31-21/h2-6,8-10,12-13,31H,7,11H2,1H3,(H,33,34).
What are the key properties of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-fluoro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-fluoro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide has a molecular weight of 540.98 g/mol, XLogP of 4.97, 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-[(3-fluoro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118212770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).