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

C19H17ClN4 — CID 121283022

IUPAC4-[5-chloro-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(ccn3C[C@H]3CCNC3)nc2Cl)cc1
InChIInChI=1S/C19H17ClN4/c20-19-16(15-3-1-13(10-21)2-4-15)9-18-17(23-19)6-8-24(18)12-14-5-7-22-11-14/h1-4,6,8-9,14,22H,5,7,11-12H2/t14-/m0/s1
InChIKeyDYVRJLDROPQPBK-AWEZNQCLSA-N
MW336.83 g/mol
LogP3.84
Rot. Bonds3

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

4-[5-chloro-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile (PubChem CID 121283022) has the molecular formula C19H17ClN4 and a molecular weight of 336.83 g/mol. Its IUPAC name is 4-[5-chloro-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-chloro-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
PubChem CID121283022
Molecular FormulaC19H17ClN4
Molecular Weight336.83 g/mol
Exact Mass336.11
IUPAC Name4-[5-chloro-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(ccn3C[C@H]3CCNC3)nc2Cl)cc1
InChIInChI=1S/C19H17ClN4/c20-19-16(15-3-1-13(10-21)2-4-15)9-18-17(23-19)6-8-24(18)12-14-5-7-22-11-14/h1-4,6,8-9,14,22H,5,7,11-12H2/t14-/m0/s1
InChIKeyDYVRJLDROPQPBK-AWEZNQCLSA-N
XLogP3.84
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.83
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The IUPAC name of 4-[5-chloro-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile (CID 121283022) is 4-[5-chloro-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[5-chloro-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The canonical SMILES for 4-[5-chloro-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile is N#Cc1ccc(-c2cc3c(ccn3C[C@H]3CCNC3)nc2Cl)cc1.
What is the InChIKey of 4-[5-chloro-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The InChIKey is DYVRJLDROPQPBK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H17ClN4/c20-19-16(15-3-1-13(10-21)2-4-15)9-18-17(23-19)6-8-24(18)12-14-5-7-22-11-14/h1-4,6,8-9,14,22H,5,7,11-12H2/t14-/m0/s1.
What are the key properties of 4-[5-chloro-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
4-[5-chloro-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile has a molecular weight of 336.83 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 121283022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).