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

C25H19Cl2N5O3S — CID 118213237

IUPAC2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide
SMILESCS(=O)(=O)c1cc(Cc2cc(C(=O)NCc3cnc4[nH]cc(Cl)c4c3)ccn2)cc2cc(Cl)cnc12
InChIInChI=1S/C25H19Cl2N5O3S/c1-36(34,35)22-7-14(4-17-8-18(26)12-29-23(17)22)5-19-9-16(2-3-28-19)25(33)32-11-15-6-20-21(27)13-31-24(20)30-10-15/h2-4,6-10,12-13H,5,11H2,1H3,(H,30,31)(H,32,33)
InChIKeyXJFOBBNIGBQCLD-UHFFFAOYSA-N
MW540.43 g/mol
LogP4.74
Rot. Bonds6

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

2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide (PubChem CID 118213237) has the molecular formula C25H19Cl2N5O3S and a molecular weight of 540.43 g/mol. Its IUPAC name is 2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide
PubChem CID118213237
Molecular FormulaC25H19Cl2N5O3S
Molecular Weight540.43 g/mol
Exact Mass539.06
IUPAC Name2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide
SMILESCS(=O)(=O)c1cc(Cc2cc(C(=O)NCc3cnc4[nH]cc(Cl)c4c3)ccn2)cc2cc(Cl)cnc12
InChIInChI=1S/C25H19Cl2N5O3S/c1-36(34,35)22-7-14(4-17-8-18(26)12-29-23(17)22)5-19-9-16(2-3-28-19)25(33)32-11-15-6-20-21(27)13-31-24(20)30-10-15/h2-4,6-10,12-13H,5,11H2,1H3,(H,30,31)(H,32,33)
InChIKeyXJFOBBNIGBQCLD-UHFFFAOYSA-N
XLogP4.74
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.43
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of 2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide (CID 118213237) is 2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide is CS(=O)(=O)c1cc(Cc2cc(C(=O)NCc3cnc4[nH]cc(Cl)c4c3)ccn2)cc2cc(Cl)cnc12.
What is the InChIKey of 2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide?
The InChIKey is XJFOBBNIGBQCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N5O3S/c1-36(34,35)22-7-14(4-17-8-18(26)12-29-23(17)22)5-19-9-16(2-3-28-19)25(33)32-11-15-6-20-21(27)13-31-24(20)30-10-15/h2-4,6-10,12-13H,5,11H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide?
2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide has a molecular weight of 540.43 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118213237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).