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

C26H21ClFN5O3S — CID 126501519

IUPACN-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1cnc2c(S(N)(=O)=O)cc(Cc3cc(C(=O)NCc4ccc5[nH]cc(Cl)c5c4F)ccn3)cc2c1
InChIInChI=1S/C26H21ClFN5O3S/c1-14-6-18-7-15(9-22(37(29,35)36)25(18)32-11-14)8-19-10-16(4-5-30-19)26(34)33-12-17-2-3-21-23(24(17)28)20(27)13-31-21/h2-7,9-11,13,31H,8,12H2,1H3,(H,33,34)(H2,29,35,36)
InChIKeyULXURFQBVYLUQN-UHFFFAOYSA-N
MW538.00 g/mol
LogP4.38
Rot. Bonds6

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

N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide (PubChem CID 126501519) has the molecular formula C26H21ClFN5O3S and a molecular weight of 538.00 g/mol. Its IUPAC name is N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide
PubChem CID126501519
Molecular FormulaC26H21ClFN5O3S
Molecular Weight538.00 g/mol
Exact Mass537.10
IUPAC NameN-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1cnc2c(S(N)(=O)=O)cc(Cc3cc(C(=O)NCc4ccc5[nH]cc(Cl)c5c4F)ccn3)cc2c1
InChIInChI=1S/C26H21ClFN5O3S/c1-14-6-18-7-15(9-22(37(29,35)36)25(18)32-11-14)8-19-10-16(4-5-30-19)26(34)33-12-17-2-3-21-23(24(17)28)20(27)13-31-21/h2-7,9-11,13,31H,8,12H2,1H3,(H,33,34)(H2,29,35,36)
InChIKeyULXURFQBVYLUQN-UHFFFAOYSA-N
XLogP4.38
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.00
LogP ≤ 54.38
H-Bond Donors ≤ 53
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-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide (CID 126501519) is N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide is Cc1cnc2c(S(N)(=O)=O)cc(Cc3cc(C(=O)NCc4ccc5[nH]cc(Cl)c5c4F)ccn3)cc2c1.
What is the InChIKey of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The InChIKey is ULXURFQBVYLUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN5O3S/c1-14-6-18-7-15(9-22(37(29,35)36)25(18)32-11-14)8-19-10-16(4-5-30-19)26(34)33-12-17-2-3-21-23(24(17)28)20(27)13-31-21/h2-7,9-11,13,31H,8,12H2,1H3,(H,33,34)(H2,29,35,36).
What are the key properties of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide?
N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide has a molecular weight of 538.00 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 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-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 126501519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).