2-chloro-4-[ethyl-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]amino]benzonitrile

C18H19ClN4 — CID 121317493

IUPAC2-chloro-4-[ethyl-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]amino]benzonitrile
SMILESCCN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(c2cccnc2)C1
InChIInChI=1S/C18H19ClN4/c1-2-23(15-6-5-14(11-20)18(19)10-15)17-7-9-22(13-17)16-4-3-8-21-12-16/h3-6,8,10,12,17H,2,7,9,13H2,1H3/t17-/m0/s1
InChIKeyRZOVOZPCTIGLHW-KRWDZBQOSA-N
MW326.83 g/mol
LogP3.71
Rot. Bonds4

About 2-chloro-4-[ethyl-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[ethyl-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]amino]benzonitrile (PubChem CID 121317493) has the molecular formula C18H19ClN4 and a molecular weight of 326.83 g/mol. Its IUPAC name is 2-chloro-4-[ethyl-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[ethyl-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]amino]benzonitrile
PubChem CID121317493
Molecular FormulaC18H19ClN4
Molecular Weight326.83 g/mol
Exact Mass326.13
IUPAC Name2-chloro-4-[ethyl-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]amino]benzonitrile
SMILESCCN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(c2cccnc2)C1
InChIInChI=1S/C18H19ClN4/c1-2-23(15-6-5-14(11-20)18(19)10-15)17-7-9-22(13-17)16-4-3-8-21-12-16/h3-6,8,10,12,17H,2,7,9,13H2,1H3/t17-/m0/s1
InChIKeyRZOVOZPCTIGLHW-KRWDZBQOSA-N
XLogP3.71
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[ethyl-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[ethyl-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]amino]benzonitrile (CID 121317493) is 2-chloro-4-[ethyl-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[ethyl-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[ethyl-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]amino]benzonitrile is CCN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(c2cccnc2)C1.
What is the InChIKey of 2-chloro-4-[ethyl-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is RZOVOZPCTIGLHW-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19ClN4/c1-2-23(15-6-5-14(11-20)18(19)10-15)17-7-9-22(13-17)16-4-3-8-21-12-16/h3-6,8,10,12,17H,2,7,9,13H2,1H3/t17-/m0/s1.
What are the key properties of 2-chloro-4-[ethyl-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[ethyl-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 326.83 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[ethyl-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 121317493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).