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

C25H16Cl2N6O — CID 118665328

IUPAC2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide
SMILESN#Cc1cc(Cc2cc(C(=O)NCc3cnc4[nH]cc(Cl)c4c3)ccn2)cc2cc(Cl)cnc12
InChIInChI=1S/C25H16Cl2N6O/c26-19-7-17-3-14(4-18(9-28)23(17)30-12-19)5-20-8-16(1-2-29-20)25(34)33-11-15-6-21-22(27)13-32-24(21)31-10-15/h1-4,6-8,10,12-13H,5,11H2,(H,31,32)(H,33,34)
InChIKeyDLZBPOOKWFQHBR-UHFFFAOYSA-N
MW487.35 g/mol
LogP5.21
Rot. Bonds5

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

2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide (PubChem CID 118665328) has the molecular formula C25H16Cl2N6O and a molecular weight of 487.35 g/mol. Its IUPAC name is 2-[(3-chloro-8-cyanoquinolin-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-cyanoquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide
PubChem CID118665328
Molecular FormulaC25H16Cl2N6O
Molecular Weight487.35 g/mol
Exact Mass486.08
IUPAC Name2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide
SMILESN#Cc1cc(Cc2cc(C(=O)NCc3cnc4[nH]cc(Cl)c4c3)ccn2)cc2cc(Cl)cnc12
InChIInChI=1S/C25H16Cl2N6O/c26-19-7-17-3-14(4-18(9-28)23(17)30-12-19)5-20-8-16(1-2-29-20)25(34)33-11-15-6-21-22(27)13-32-24(21)31-10-15/h1-4,6-8,10,12-13H,5,11H2,(H,31,32)(H,33,34)
InChIKeyDLZBPOOKWFQHBR-UHFFFAOYSA-N
XLogP5.21
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.35
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-8-cyanoquinolin-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-cyanoquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide (CID 118665328) is 2-[(3-chloro-8-cyanoquinolin-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-cyanoquinolin-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-cyanoquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide is N#Cc1cc(Cc2cc(C(=O)NCc3cnc4[nH]cc(Cl)c4c3)ccn2)cc2cc(Cl)cnc12.
What is the InChIKey of 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide?
The InChIKey is DLZBPOOKWFQHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2N6O/c26-19-7-17-3-14(4-18(9-28)23(17)30-12-19)5-20-8-16(1-2-29-20)25(34)33-11-15-6-21-22(27)13-32-24(21)31-10-15/h1-4,6-8,10,12-13H,5,11H2,(H,31,32)(H,33,34).
What are the key properties of 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide?
2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide has a molecular weight of 487.35 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118665328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).