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

C26H22ClN5O3S — CID 118665421

IUPACN-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(2-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1ccc2cc(Cc3cc(C(=O)NCc4cnc5[nH]cc(Cl)c5c4)ccn3)cc(S(C)(=O)=O)c2n1
InChIInChI=1S/C26H22ClN5O3S/c1-15-3-4-18-7-16(10-23(24(18)32-15)36(2,34)35)8-20-11-19(5-6-28-20)26(33)31-13-17-9-21-22(27)14-30-25(21)29-12-17/h3-7,9-12,14H,8,13H2,1-2H3,(H,29,30)(H,31,33)
InChIKeyWGVOJYOREUQTKJ-UHFFFAOYSA-N
MW520.01 g/mol
LogP4.39
Rot. Bonds6

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

N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(2-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide (PubChem CID 118665421) has the molecular formula C26H22ClN5O3S and a molecular weight of 520.01 g/mol. Its IUPAC name is N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(2-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(2-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
PubChem CID118665421
Molecular FormulaC26H22ClN5O3S
Molecular Weight520.01 g/mol
Exact Mass519.11
IUPAC NameN-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(2-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1ccc2cc(Cc3cc(C(=O)NCc4cnc5[nH]cc(Cl)c5c4)ccn3)cc(S(C)(=O)=O)c2n1
InChIInChI=1S/C26H22ClN5O3S/c1-15-3-4-18-7-16(10-23(24(18)32-15)36(2,34)35)8-20-11-19(5-6-28-20)26(33)31-13-17-9-21-22(27)14-30-25(21)29-12-17/h3-7,9-12,14H,8,13H2,1-2H3,(H,29,30)(H,31,33)
InChIKeyWGVOJYOREUQTKJ-UHFFFAOYSA-N
XLogP4.39
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.01
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(2-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(2-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide (CID 118665421) is N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(2-methyl-8-methylsulfonylquinolin-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-[(2-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(2-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide is Cc1ccc2cc(Cc3cc(C(=O)NCc4cnc5[nH]cc(Cl)c5c4)ccn3)cc(S(C)(=O)=O)c2n1.
What is the InChIKey of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(2-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The InChIKey is WGVOJYOREUQTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O3S/c1-15-3-4-18-7-16(10-23(24(18)32-15)36(2,34)35)8-20-11-19(5-6-28-20)26(33)31-13-17-9-21-22(27)14-30-25(21)29-12-17/h3-7,9-12,14H,8,13H2,1-2H3,(H,29,30)(H,31,33).
What are the key properties of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(2-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(2-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide has a molecular weight of 520.01 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 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-[(2-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118665421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).