1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(2-hydroxybutan-2-yl)-5-methylpyrrole-3-carbonitrile

C24H23ClN4O2 — CID 143243767

IUPAC1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(2-hydroxybutan-2-yl)-5-methylpyrrole-3-carbonitrile
SMILESCCC(C)(O)c1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cnc(Cl)c(CO)c1
InChIInChI=1S/C24H23ClN4O2/c1-4-24(3,31)22-20(11-27)21(18-7-5-16(10-26)6-8-18)15(2)29(22)13-17-9-19(14-30)23(25)28-12-17/h5-9,12,30-31H,4,13-14H2,1-3H3
InChIKeyQEVVSKMESFPHNL-UHFFFAOYSA-N
MW434.93 g/mol
LogP4.41
Rot. Bonds6

About 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(2-hydroxybutan-2-yl)-5-methylpyrrole-3-carbonitrile

1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(2-hydroxybutan-2-yl)-5-methylpyrrole-3-carbonitrile (PubChem CID 143243767) has the molecular formula C24H23ClN4O2 and a molecular weight of 434.93 g/mol. Its IUPAC name is 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(2-hydroxybutan-2-yl)-5-methylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(2-hydroxybutan-2-yl)-5-methylpyrrole-3-carbonitrile
PubChem CID143243767
Molecular FormulaC24H23ClN4O2
Molecular Weight434.93 g/mol
Exact Mass434.15
IUPAC Name1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(2-hydroxybutan-2-yl)-5-methylpyrrole-3-carbonitrile
SMILESCCC(C)(O)c1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cnc(Cl)c(CO)c1
InChIInChI=1S/C24H23ClN4O2/c1-4-24(3,31)22-20(11-27)21(18-7-5-16(10-26)6-8-18)15(2)29(22)13-17-9-19(14-30)23(25)28-12-17/h5-9,12,30-31H,4,13-14H2,1-3H3
InChIKeyQEVVSKMESFPHNL-UHFFFAOYSA-N
XLogP4.41
TPSA105.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(2-hydroxybutan-2-yl)-5-methylpyrrole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(2-hydroxybutan-2-yl)-5-methylpyrrole-3-carbonitrile?
The IUPAC name of 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(2-hydroxybutan-2-yl)-5-methylpyrrole-3-carbonitrile (CID 143243767) is 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(2-hydroxybutan-2-yl)-5-methylpyrrole-3-carbonitrile.
What is the SMILES notation for 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(2-hydroxybutan-2-yl)-5-methylpyrrole-3-carbonitrile?
The canonical SMILES for 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(2-hydroxybutan-2-yl)-5-methylpyrrole-3-carbonitrile is CCC(C)(O)c1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cnc(Cl)c(CO)c1.
What is the InChIKey of 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(2-hydroxybutan-2-yl)-5-methylpyrrole-3-carbonitrile?
The InChIKey is QEVVSKMESFPHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2/c1-4-24(3,31)22-20(11-27)21(18-7-5-16(10-26)6-8-18)15(2)29(22)13-17-9-19(14-30)23(25)28-12-17/h5-9,12,30-31H,4,13-14H2,1-3H3.
What are the key properties of 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(2-hydroxybutan-2-yl)-5-methylpyrrole-3-carbonitrile?
1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(2-hydroxybutan-2-yl)-5-methylpyrrole-3-carbonitrile has a molecular weight of 434.93 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(2-hydroxybutan-2-yl)-5-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 143243767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).