1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile

C21H16ClFN4O — CID 59765531

IUPAC1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(-c2ccc(C#N)cc2F)c(C)n1Cc1cnc(Cl)c(CO)c1
InChIInChI=1S/C21H16ClFN4O/c1-12-18(8-25)20(17-4-3-14(7-24)6-19(17)23)13(2)27(12)10-15-5-16(11-28)21(22)26-9-15/h3-6,9,28H,10-11H2,1-2H3
InChIKeyMWMHDZQEWIGIPB-UHFFFAOYSA-N
MW394.84 g/mol
LogP4.24
Rot. Bonds4

About 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile

1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile (PubChem CID 59765531) has the molecular formula C21H16ClFN4O and a molecular weight of 394.84 g/mol. Its IUPAC name is 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile
PubChem CID59765531
Molecular FormulaC21H16ClFN4O
Molecular Weight394.84 g/mol
Exact Mass394.10
IUPAC Name1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(-c2ccc(C#N)cc2F)c(C)n1Cc1cnc(Cl)c(CO)c1
InChIInChI=1S/C21H16ClFN4O/c1-12-18(8-25)20(17-4-3-14(7-24)6-19(17)23)13(2)27(12)10-15-5-16(11-28)21(22)26-9-15/h3-6,9,28H,10-11H2,1-2H3
InChIKeyMWMHDZQEWIGIPB-UHFFFAOYSA-N
XLogP4.24
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile;hydrobromide
CID 24782484
1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(2-hydroxybutan-2-yl)-5-methylpyrrole-3-carbonitrile
CID 143243767
4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-methylsulfanylpyrrole-3-carbonitrile
CID 89263421
1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-propylpyrrole-3-carbonitrile;methanesulfonic acid
CID 86621758
tert-butyl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-cyano-4-(4-cyanophenyl)-5-methylpyrrole-3-carboxylate
CID 59765510
propan-2-yl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(1,1-difluoroethyl)-5-methylpyrrole-3-carboxylate
CID 143243764
4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-[(dimethylamino)methyl]-5-methylpyrrole-3-carbonitrile
CID 89263441
[2-chloro-5-[[4-cyano-3-(4-cyanophenyl)-2-methyl-5-propylpyrrol-1-yl]methyl]-3-pyridinyl]methyl carbamate
CID 24784198
3-fluoro-4-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile
CID 71192142
4-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3-fluorobenzonitrile
CID 162659355
ethyl 2-chloro-5-[[3-cyano-4-(4-cyano-2-methylphenyl)-2-iodopyrrol-1-yl]methyl]pyridine-3-carboxylate
CID 87748700
N-[[4-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]-1-methylimidazole-2-carboxamide
CID 155022839

Frequently Asked Questions

What is the IUPAC name of 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile?
The IUPAC name of 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile (CID 59765531) is 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile.
What is the SMILES notation for 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile?
The canonical SMILES for 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile is Cc1c(C#N)c(-c2ccc(C#N)cc2F)c(C)n1Cc1cnc(Cl)c(CO)c1.
What is the InChIKey of 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile?
The InChIKey is MWMHDZQEWIGIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O/c1-12-18(8-25)20(17-4-3-14(7-24)6-19(17)23)13(2)27(12)10-15-5-16(11-28)21(22)26-9-15/h3-6,9,28H,10-11H2,1-2H3.
What are the key properties of 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile?
1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile has a molecular weight of 394.84 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile is sourced from PubChem (CID 59765531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).