5-chloro-2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzonitrile

C17H17ClN4 — CID 133286080

IUPAC5-chloro-2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1cc(Cl)ccc1N1CCC(CNc2ccccn2)C1
InChIInChI=1S/C17H17ClN4/c18-15-4-5-16(14(9-15)10-19)22-8-6-13(12-22)11-21-17-3-1-2-7-20-17/h1-5,7,9,13H,6,8,11-12H2,(H,20,21)
InChIKeyJVLPLFXGOFGNPF-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.55
Rot. Bonds4

About 5-chloro-2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzonitrile

5-chloro-2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzonitrile (PubChem CID 133286080) has the molecular formula C17H17ClN4 and a molecular weight of 312.80 g/mol. Its IUPAC name is 5-chloro-2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzonitrile
PubChem CID133286080
Molecular FormulaC17H17ClN4
Molecular Weight312.80 g/mol
Exact Mass312.11
IUPAC Name5-chloro-2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1cc(Cl)ccc1N1CCC(CNc2ccccn2)C1
InChIInChI=1S/C17H17ClN4/c18-15-4-5-16(14(9-15)10-19)22-8-6-13(12-22)11-21-17-3-1-2-7-20-17/h1-5,7,9,13H,6,8,11-12H2,(H,20,21)
InChIKeyJVLPLFXGOFGNPF-UHFFFAOYSA-N
XLogP3.55
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(3-chloro-4-pyridinyl)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 122147269
2-(3-aminopyrrolidin-1-yl)-5-chlorobenzonitrile
CID 62494377
1-N,1-N-dimethyl-4-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzene-1,3-disulfonamide
CID 100671321
5-chloro-2-(4-ethylpiperidin-1-yl)benzonitrile
CID 55078571
2-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-4-carbonitrile
CID 125142212
5-chloro-2-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]benzonitrile
CID 133331890
N-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 133360814
4-bromo-2-fluoro-6-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzamide
CID 133441347
5-chloro-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62918333
N-[[1-(5,6-dimethyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 86798079
N-[[(3S)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 99638683
N-(3-cyanothiophen-2-yl)-2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]acetamide
CID 86773779

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 5-chloro-2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzonitrile (CID 133286080) is 5-chloro-2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 5-chloro-2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzonitrile is N#Cc1cc(Cl)ccc1N1CCC(CNc2ccccn2)C1.
What is the InChIKey of 5-chloro-2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzonitrile?
The InChIKey is JVLPLFXGOFGNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4/c18-15-4-5-16(14(9-15)10-19)22-8-6-13(12-22)11-21-17-3-1-2-7-20-17/h1-5,7,9,13H,6,8,11-12H2,(H,20,21).
What are the key properties of 5-chloro-2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzonitrile?
5-chloro-2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzonitrile has a molecular weight of 312.80 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 133286080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).