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

C24H17Cl2N5O — CID 118665363

IUPACN-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESO=C(NCc1cnc2[nH]cc(Cl)c2c1)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1
InChIInChI=1S/C24H17Cl2N5O/c25-18-8-17-5-14(1-2-22(17)28-12-18)6-19-9-16(3-4-27-19)24(32)31-11-15-7-20-21(26)13-30-23(20)29-10-15/h1-5,7-10,12-13H,6,11H2,(H,29,30)(H,31,32)
InChIKeyQFSDBAJWKWRDTA-UHFFFAOYSA-N
MW462.34 g/mol
LogP5.33
Rot. Bonds5

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

N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide (PubChem CID 118665363) has the molecular formula C24H17Cl2N5O and a molecular weight of 462.34 g/mol. Its IUPAC name is N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide
PubChem CID118665363
Molecular FormulaC24H17Cl2N5O
Molecular Weight462.34 g/mol
Exact Mass461.08
IUPAC NameN-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESO=C(NCc1cnc2[nH]cc(Cl)c2c1)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1
InChIInChI=1S/C24H17Cl2N5O/c25-18-8-17-5-14(1-2-22(17)28-12-18)6-19-9-16(3-4-27-19)24(32)31-11-15-7-20-21(26)13-30-23(20)29-10-15/h1-5,7-10,12-13H,6,11H2,(H,29,30)(H,31,32)
InChIKeyQFSDBAJWKWRDTA-UHFFFAOYSA-N
XLogP5.33
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.34
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide (CID 118665363) is N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-chloroquinolin-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-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide is O=C(NCc1cnc2[nH]cc(Cl)c2c1)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.
What is the InChIKey of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide?
The InChIKey is QFSDBAJWKWRDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N5O/c25-18-8-17-5-14(1-2-22(17)28-12-18)6-19-9-16(3-4-27-19)24(32)31-11-15-7-20-21(26)13-30-23(20)29-10-15/h1-5,7-10,12-13H,6,11H2,(H,29,30)(H,31,32).
What are the key properties of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide?
N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide has a molecular weight of 462.34 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118665363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).