5-chloro-6-[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile

C18H20ClN5 — CID 128977963

IUPAC5-chloro-6-[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESCn1c(C2CCCN2c2ncc(C#N)cc2Cl)nc2c1CCCC2
InChIInChI=1S/C18H20ClN5/c1-23-15-6-3-2-5-14(15)22-18(23)16-7-4-8-24(16)17-13(19)9-12(10-20)11-21-17/h9,11,16H,2-8H2,1H3
InChIKeyQNUKYBBXGNLPCZ-UHFFFAOYSA-N
MW341.85 g/mol
LogP3.56
Rot. Bonds2

About 5-chloro-6-[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile

5-chloro-6-[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile (PubChem CID 128977963) has the molecular formula C18H20ClN5 and a molecular weight of 341.85 g/mol. Its IUPAC name is 5-chloro-6-[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-6-[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
PubChem CID128977963
Molecular FormulaC18H20ClN5
Molecular Weight341.85 g/mol
Exact Mass341.14
IUPAC Name5-chloro-6-[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESCn1c(C2CCCN2c2ncc(C#N)cc2Cl)nc2c1CCCC2
InChIInChI=1S/C18H20ClN5/c1-23-15-6-3-2-5-14(15)22-18(23)16-7-4-8-24(16)17-13(19)9-12(10-20)11-21-17/h9,11,16H,2-8H2,1H3
InChIKeyQNUKYBBXGNLPCZ-UHFFFAOYSA-N
XLogP3.56
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.85
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-chloro-6-[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile (CID 128977963) is 5-chloro-6-[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-chloro-6-[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-chloro-6-[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile is Cn1c(C2CCCN2c2ncc(C#N)cc2Cl)nc2c1CCCC2.
What is the InChIKey of 5-chloro-6-[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is QNUKYBBXGNLPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5/c1-23-15-6-3-2-5-14(15)22-18(23)16-7-4-8-24(16)17-13(19)9-12(10-20)11-21-17/h9,11,16H,2-8H2,1H3.
What are the key properties of 5-chloro-6-[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
5-chloro-6-[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 341.85 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 128977963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).