1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-propylpyrrole-3-carbonitrile;methanesulfonic acid

C24H25ClN4O4S — CID 86621758

IUPAC1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-propylpyrrole-3-carbonitrile;methanesulfonic acid
SMILESCCCc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cnc(Cl)c(CO)c1.CS(=O)(=O)O
InChIInChI=1S/C23H21ClN4O.CH4O3S/c1-3-4-21-20(11-26)22(18-7-5-16(10-25)6-8-18)15(2)28(21)13-17-9-19(14-29)23(24)27-12-17;1-5(2,3)4/h5-9,12,29H,3-4,13-14H2,1-2H3;1H3,(H,2,3,4)
InChIKeyMMQBLALPBOUAIQ-UHFFFAOYSA-N
MW501.01 g/mol
LogP4.25
Rot. Bonds6

About 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-propylpyrrole-3-carbonitrile;methanesulfonic acid

1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-propylpyrrole-3-carbonitrile;methanesulfonic acid (PubChem CID 86621758) has the molecular formula C24H25ClN4O4S and a molecular weight of 501.01 g/mol. Its IUPAC name is 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-propylpyrrole-3-carbonitrile;methanesulfonic acid.

Molecular Properties

Compound Name1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-propylpyrrole-3-carbonitrile;methanesulfonic acid
PubChem CID86621758
Molecular FormulaC24H25ClN4O4S
Molecular Weight501.01 g/mol
Exact Mass500.13
IUPAC Name1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-propylpyrrole-3-carbonitrile;methanesulfonic acid
SMILESCCCc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cnc(Cl)c(CO)c1.CS(=O)(=O)O
InChIInChI=1S/C23H21ClN4O.CH4O3S/c1-3-4-21-20(11-26)22(18-7-5-16(10-25)6-8-18)15(2)28(21)13-17-9-19(14-29)23(24)27-12-17;1-5(2,3)4/h5-9,12,29H,3-4,13-14H2,1-2H3;1H3,(H,2,3,4)
InChIKeyMMQBLALPBOUAIQ-UHFFFAOYSA-N
XLogP4.25
TPSA140.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.01
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-propylpyrrole-3-carbonitrile;methanesulfonic acid 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)-5-methyl-2-propylpyrrole-3-carbonitrile;methanesulfonic acid?
The IUPAC name of 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-propylpyrrole-3-carbonitrile;methanesulfonic acid (CID 86621758) is 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-propylpyrrole-3-carbonitrile;methanesulfonic acid.
What is the SMILES notation for 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-propylpyrrole-3-carbonitrile;methanesulfonic acid?
The canonical SMILES for 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-propylpyrrole-3-carbonitrile;methanesulfonic acid is CCCc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cnc(Cl)c(CO)c1.CS(=O)(=O)O.
What is the InChIKey of 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-propylpyrrole-3-carbonitrile;methanesulfonic acid?
The InChIKey is MMQBLALPBOUAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O.CH4O3S/c1-3-4-21-20(11-26)22(18-7-5-16(10-25)6-8-18)15(2)28(21)13-17-9-19(14-29)23(24)27-12-17;1-5(2,3)4/h5-9,12,29H,3-4,13-14H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-propylpyrrole-3-carbonitrile;methanesulfonic acid?
1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-propylpyrrole-3-carbonitrile;methanesulfonic acid has a molecular weight of 501.01 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-propylpyrrole-3-carbonitrile;methanesulfonic acid is sourced from PubChem (CID 86621758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).