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

C26H22ClN5O3S — CID 118665214

IUPACN-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1cnc2c(S(C)(=O)=O)cc(Cc3cc(C(=O)NCc4cnc5[nH]cc(Cl)c5c4)ccn3)cc2c1
InChIInChI=1S/C26H22ClN5O3S/c1-15-5-19-6-16(9-23(36(2,34)35)24(19)29-11-15)7-20-10-18(3-4-28-20)26(33)32-13-17-8-21-22(27)14-31-25(21)30-12-17/h3-6,8-12,14H,7,13H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyIIORZUFKRKFNHD-UHFFFAOYSA-N
MW520.01 g/mol
LogP4.39
Rot. Bonds6

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

N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide (PubChem CID 118665214) 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-[(3-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-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
PubChem CID118665214
Molecular FormulaC26H22ClN5O3S
Molecular Weight520.01 g/mol
Exact Mass519.11
IUPAC NameN-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1cnc2c(S(C)(=O)=O)cc(Cc3cc(C(=O)NCc4cnc5[nH]cc(Cl)c5c4)ccn3)cc2c1
InChIInChI=1S/C26H22ClN5O3S/c1-15-5-19-6-16(9-23(36(2,34)35)24(19)29-11-15)7-20-10-18(3-4-28-20)26(33)32-13-17-8-21-22(27)14-31-25(21)30-12-17/h3-6,8-12,14H,7,13H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyIIORZUFKRKFNHD-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

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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-methylsulfonylquinolin-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-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide (CID 118665214) is N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-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-[(3-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-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide is Cc1cnc2c(S(C)(=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-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The InChIKey is IIORZUFKRKFNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O3S/c1-15-5-19-6-16(9-23(36(2,34)35)24(19)29-11-15)7-20-10-18(3-4-28-20)26(33)32-13-17-8-21-22(27)14-31-25(21)30-12-17/h3-6,8-12,14H,7,13H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-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-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118665214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).