4-[5-chloro-7-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]benzonitrile

C19H17ClN4 — CID 118917201

IUPAC4-[5-chloro-7-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(Cl)nc3cc[nH]c3c2C[C@H]2CCNC2)cc1
InChIInChI=1S/C19H17ClN4/c20-19-17(14-3-1-12(10-21)2-4-14)15(9-13-5-7-22-11-13)18-16(24-19)6-8-23-18/h1-4,6,8,13,22-23H,5,7,9,11H2/t13-/m1/s1
InChIKeyYMRKLPAWVDVADW-CYBMUJFWSA-N
MW336.83 g/mol
LogP3.91
Rot. Bonds3

About 4-[5-chloro-7-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]benzonitrile

4-[5-chloro-7-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]benzonitrile (PubChem CID 118917201) has the molecular formula C19H17ClN4 and a molecular weight of 336.83 g/mol. Its IUPAC name is 4-[5-chloro-7-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-chloro-7-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
PubChem CID118917201
Molecular FormulaC19H17ClN4
Molecular Weight336.83 g/mol
Exact Mass336.11
IUPAC Name4-[5-chloro-7-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(Cl)nc3cc[nH]c3c2C[C@H]2CCNC2)cc1
InChIInChI=1S/C19H17ClN4/c20-19-17(14-3-1-12(10-21)2-4-14)15(9-13-5-7-22-11-13)18-16(24-19)6-8-23-18/h1-4,6,8,13,22-23H,5,7,9,11H2/t13-/m1/s1
InChIKeyYMRKLPAWVDVADW-CYBMUJFWSA-N
XLogP3.91
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.83
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-7-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The IUPAC name of 4-[5-chloro-7-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]benzonitrile (CID 118917201) is 4-[5-chloro-7-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[5-chloro-7-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The canonical SMILES for 4-[5-chloro-7-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]benzonitrile is N#Cc1ccc(-c2c(Cl)nc3cc[nH]c3c2C[C@H]2CCNC2)cc1.
What is the InChIKey of 4-[5-chloro-7-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The InChIKey is YMRKLPAWVDVADW-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H17ClN4/c20-19-17(14-3-1-12(10-21)2-4-14)15(9-13-5-7-22-11-13)18-16(24-19)6-8-23-18/h1-4,6,8,13,22-23H,5,7,9,11H2/t13-/m1/s1.
What are the key properties of 4-[5-chloro-7-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
4-[5-chloro-7-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]benzonitrile has a molecular weight of 336.83 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-7-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 118917201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).