2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]benzonitrile

C24H22Cl2N4 — CID 45270332

IUPAC2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccccc2Cl)[C@H]2CCN(Cc3ccccn3)C2)cc1Cl
InChIInChI=1S/C24H22Cl2N4/c25-23-7-2-1-5-19(23)15-30(21-9-8-18(14-27)24(26)13-21)22-10-12-29(17-22)16-20-6-3-4-11-28-20/h1-9,11,13,22H,10,12,15-17H2/t22-/m0/s1
InChIKeyNNTNLZUSLGNCIJ-QFIPXVFZSA-N
MW437.37 g/mol
LogP5.54
Rot. Bonds6

About 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 45270332) has the molecular formula C24H22Cl2N4 and a molecular weight of 437.37 g/mol. Its IUPAC name is 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]benzonitrile
PubChem CID45270332
Molecular FormulaC24H22Cl2N4
Molecular Weight437.37 g/mol
Exact Mass436.12
IUPAC Name2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccccc2Cl)[C@H]2CCN(Cc3ccccn3)C2)cc1Cl
InChIInChI=1S/C24H22Cl2N4/c25-23-7-2-1-5-19(23)15-30(21-9-8-18(14-27)24(26)13-21)22-10-12-29(17-22)16-20-6-3-4-11-28-20/h1-9,11,13,22H,10,12,15-17H2/t22-/m0/s1
InChIKeyNNTNLZUSLGNCIJ-QFIPXVFZSA-N
XLogP5.54
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.37
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]benzonitrile (CID 45270332) is 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]benzonitrile is N#Cc1ccc(N(Cc2ccccc2Cl)[C@H]2CCN(Cc3ccccn3)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is NNTNLZUSLGNCIJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22Cl2N4/c25-23-7-2-1-5-19(23)15-30(21-9-8-18(14-27)24(26)13-21)22-10-12-29(17-22)16-20-6-3-4-11-28-20/h1-9,11,13,22H,10,12,15-17H2/t22-/m0/s1.
What are the key properties of 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 437.37 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 45270332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).