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

C17H18ClN5 — CID 129488765

IUPAC3-chloro-6-[(3S)-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1nc(N2CC[C@H](n3cnc4c3CCCC4)C2)ccc1Cl
InChIInChI=1S/C17H18ClN5/c18-13-5-6-17(21-15(13)9-19)22-8-7-12(10-22)23-11-20-14-3-1-2-4-16(14)23/h5-6,11-12H,1-4,7-8,10H2/t12-/m0/s1
InChIKeyNKUYMQPFTFIHKI-LBPRGKRZSA-N
MW327.82 g/mol
LogP3.13
Rot. Bonds2

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

3-chloro-6-[(3S)-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile (PubChem CID 129488765) has the molecular formula C17H18ClN5 and a molecular weight of 327.82 g/mol. Its IUPAC name is 3-chloro-6-[(3S)-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-chloro-6-[(3S)-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile
PubChem CID129488765
Molecular FormulaC17H18ClN5
Molecular Weight327.82 g/mol
Exact Mass327.13
IUPAC Name3-chloro-6-[(3S)-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1nc(N2CC[C@H](n3cnc4c3CCCC4)C2)ccc1Cl
InChIInChI=1S/C17H18ClN5/c18-13-5-6-17(21-15(13)9-19)22-8-7-12(10-22)23-11-20-14-3-1-2-4-16(14)23/h5-6,11-12H,1-4,7-8,10H2/t12-/m0/s1
InChIKeyNKUYMQPFTFIHKI-LBPRGKRZSA-N
XLogP3.13
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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3-amino-6-(3-piperidin-1-ylpyrrolidin-1-yl)pyridine-2-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[(3S)-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 3-chloro-6-[(3S)-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile (CID 129488765) is 3-chloro-6-[(3S)-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-chloro-6-[(3S)-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 3-chloro-6-[(3S)-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile is N#Cc1nc(N2CC[C@H](n3cnc4c3CCCC4)C2)ccc1Cl.
What is the InChIKey of 3-chloro-6-[(3S)-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is NKUYMQPFTFIHKI-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18ClN5/c18-13-5-6-17(21-15(13)9-19)22-8-7-12(10-22)23-11-20-14-3-1-2-4-16(14)23/h5-6,11-12H,1-4,7-8,10H2/t12-/m0/s1.
What are the key properties of 3-chloro-6-[(3S)-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile?
3-chloro-6-[(3S)-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 327.82 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[(3S)-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 129488765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).