N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide

C25H21ClN6O3S — CID 126501518

IUPACN-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1cnc2c(S(N)(=O)=O)cc(Cc3cc(C(=O)NCc4cnc5[nH]cc(Cl)c5c4)ccn3)cc2c1
InChIInChI=1S/C25H21ClN6O3S/c1-14-4-18-5-15(8-22(36(27,34)35)23(18)29-10-14)6-19-9-17(2-3-28-19)25(33)32-12-16-7-20-21(26)13-31-24(20)30-11-16/h2-5,7-11,13H,6,12H2,1H3,(H,30,31)(H,32,33)(H2,27,34,35)
InChIKeyMHMLWXMUMLUGIJ-UHFFFAOYSA-N
MW521.00 g/mol
LogP3.64
Rot. Bonds6

About N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide

N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide (PubChem CID 126501518) has the molecular formula C25H21ClN6O3S and a molecular weight of 521.00 g/mol. Its IUPAC name is N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide
PubChem CID126501518
Molecular FormulaC25H21ClN6O3S
Molecular Weight521.00 g/mol
Exact Mass520.11
IUPAC NameN-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1cnc2c(S(N)(=O)=O)cc(Cc3cc(C(=O)NCc4cnc5[nH]cc(Cl)c5c4)ccn3)cc2c1
InChIInChI=1S/C25H21ClN6O3S/c1-14-4-18-5-15(8-22(36(27,34)35)23(18)29-10-14)6-19-9-17(2-3-28-19)25(33)32-12-16-7-20-21(26)13-31-24(20)30-11-16/h2-5,7-11,13H,6,12H2,1H3,(H,30,31)(H,32,33)(H2,27,34,35)
InChIKeyMHMLWXMUMLUGIJ-UHFFFAOYSA-N
XLogP3.64
TPSA143.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.00
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide (CID 126501518) is N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide is Cc1cnc2c(S(N)(=O)=O)cc(Cc3cc(C(=O)NCc4cnc5[nH]cc(Cl)c5c4)ccn3)cc2c1.
What is the InChIKey of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The InChIKey is MHMLWXMUMLUGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O3S/c1-14-4-18-5-15(8-22(36(27,34)35)23(18)29-10-14)6-19-9-17(2-3-28-19)25(33)32-12-16-7-20-21(26)13-31-24(20)30-11-16/h2-5,7-11,13H,6,12H2,1H3,(H,30,31)(H,32,33)(H2,27,34,35).
What are the key properties of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide?
N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide has a molecular weight of 521.00 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 126501518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).