4-[3-chloro-5-(4-methylphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

C26H23ClN4 — CID 135382564

IUPAC4-[3-chloro-5-(4-methylphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCc1ccc(-c2ncc3c(c(Cl)cn3C[C@@H]3CCNC3)c2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C26H23ClN4/c1-17-2-6-21(7-3-17)26-24(20-8-4-18(12-28)5-9-20)25-22(27)16-31(23(25)14-30-26)15-19-10-11-29-13-19/h2-9,14,16,19,29H,10-11,13,15H2,1H3/t19-/m1/s1
InChIKeyISYARCNNBYETEB-LJQANCHMSA-N
MW426.95 g/mol
LogP5.81
Rot. Bonds4

About 4-[3-chloro-5-(4-methylphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

4-[3-chloro-5-(4-methylphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 135382564) has the molecular formula C26H23ClN4 and a molecular weight of 426.95 g/mol. Its IUPAC name is 4-[3-chloro-5-(4-methylphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-chloro-5-(4-methylphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID135382564
Molecular FormulaC26H23ClN4
Molecular Weight426.95 g/mol
Exact Mass426.16
IUPAC Name4-[3-chloro-5-(4-methylphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCc1ccc(-c2ncc3c(c(Cl)cn3C[C@@H]3CCNC3)c2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C26H23ClN4/c1-17-2-6-21(7-3-17)26-24(20-8-4-18(12-28)5-9-20)25-22(27)16-31(23(25)14-30-26)15-19-10-11-29-13-19/h2-9,14,16,19,29H,10-11,13,15H2,1H3/t19-/m1/s1
InChIKeyISYARCNNBYETEB-LJQANCHMSA-N
XLogP5.81
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.95
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(4-methylphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 4-[3-chloro-5-(4-methylphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 135382564) is 4-[3-chloro-5-(4-methylphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 4-[3-chloro-5-(4-methylphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 4-[3-chloro-5-(4-methylphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is Cc1ccc(-c2ncc3c(c(Cl)cn3C[C@@H]3CCNC3)c2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[3-chloro-5-(4-methylphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is ISYARCNNBYETEB-LJQANCHMSA-N. The full InChI is InChI=1S/C26H23ClN4/c1-17-2-6-21(7-3-17)26-24(20-8-4-18(12-28)5-9-20)25-22(27)16-31(23(25)14-30-26)15-19-10-11-29-13-19/h2-9,14,16,19,29H,10-11,13,15H2,1H3/t19-/m1/s1.
What are the key properties of 4-[3-chloro-5-(4-methylphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
4-[3-chloro-5-(4-methylphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 426.95 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(4-methylphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 135382564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).