4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile

C21H19ClN6O — CID 122522815

IUPAC4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile
SMILESN#CCCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)cc2nc(Cl)ccc21
InChIInChI=1S/C21H19ClN6O/c22-20-6-5-17-16(25-20)11-15(26(17)10-2-1-8-23)13-27-19-12-24-9-7-18(19)28(21(27)29)14-3-4-14/h5-7,9,11-12,14H,1-4,10,13H2
InChIKeyPERGUIWWCCGZKJ-UHFFFAOYSA-N
MW406.88 g/mol
LogP3.89
Rot. Bonds6

About 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile

4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile (PubChem CID 122522815) has the molecular formula C21H19ClN6O and a molecular weight of 406.88 g/mol. Its IUPAC name is 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile
PubChem CID122522815
Molecular FormulaC21H19ClN6O
Molecular Weight406.88 g/mol
Exact Mass406.13
IUPAC Name4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile
SMILESN#CCCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)cc2nc(Cl)ccc21
InChIInChI=1S/C21H19ClN6O/c22-20-6-5-17-16(25-20)11-15(26(17)10-2-1-8-23)13-27-19-12-24-9-7-18(19)28(21(27)29)14-3-4-14/h5-7,9,11-12,14H,1-4,10,13H2
InChIKeyPERGUIWWCCGZKJ-UHFFFAOYSA-N
XLogP3.89
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.88
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile?
The IUPAC name of 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile (CID 122522815) is 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile.
What is the SMILES notation for 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile?
The canonical SMILES for 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile is N#CCCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)cc2nc(Cl)ccc21.
What is the InChIKey of 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile?
The InChIKey is PERGUIWWCCGZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O/c22-20-6-5-17-16(25-20)11-15(26(17)10-2-1-8-23)13-27-19-12-24-9-7-18(19)28(21(27)29)14-3-4-14/h5-7,9,11-12,14H,1-4,10,13H2.
What are the key properties of 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile?
4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile has a molecular weight of 406.88 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile is sourced from PubChem (CID 122522815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).