[2-chloro-5-[[4-cyano-3-(4-cyanophenyl)-2-methyl-5-propylpyrrol-1-yl]methyl]-3-pyridinyl]methyl carbamate

C24H22ClN5O2 — CID 24784198

IUPAC[2-chloro-5-[[4-cyano-3-(4-cyanophenyl)-2-methyl-5-propylpyrrol-1-yl]methyl]-3-pyridinyl]methyl carbamate
SMILESCCCc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cnc(Cl)c(COC(N)=O)c1
InChIInChI=1S/C24H22ClN5O2/c1-3-4-21-20(11-27)22(18-7-5-16(10-26)6-8-18)15(2)30(21)13-17-9-19(14-32-24(28)31)23(25)29-12-17/h5-9,12H,3-4,13-14H2,1-2H3,(H2,28,31)
InChIKeyOIGZAMSVMZKDHA-UHFFFAOYSA-N
MW447.93 g/mol
LogP4.85
Rot. Bonds7

About [2-chloro-5-[[4-cyano-3-(4-cyanophenyl)-2-methyl-5-propylpyrrol-1-yl]methyl]-3-pyridinyl]methyl carbamate

[2-chloro-5-[[4-cyano-3-(4-cyanophenyl)-2-methyl-5-propylpyrrol-1-yl]methyl]-3-pyridinyl]methyl carbamate (PubChem CID 24784198) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is [2-chloro-5-[[4-cyano-3-(4-cyanophenyl)-2-methyl-5-propylpyrrol-1-yl]methyl]-3-pyridinyl]methyl carbamate.

Molecular Properties

Compound Name[2-chloro-5-[[4-cyano-3-(4-cyanophenyl)-2-methyl-5-propylpyrrol-1-yl]methyl]-3-pyridinyl]methyl carbamate
PubChem CID24784198
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC Name[2-chloro-5-[[4-cyano-3-(4-cyanophenyl)-2-methyl-5-propylpyrrol-1-yl]methyl]-3-pyridinyl]methyl carbamate
SMILESCCCc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cnc(Cl)c(COC(N)=O)c1
InChIInChI=1S/C24H22ClN5O2/c1-3-4-21-20(11-27)22(18-7-5-16(10-26)6-8-18)15(2)30(21)13-17-9-19(14-32-24(28)31)23(25)29-12-17/h5-9,12H,3-4,13-14H2,1-2H3,(H2,28,31)
InChIKeyOIGZAMSVMZKDHA-UHFFFAOYSA-N
XLogP4.85
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-5-methyl-2-propylpyrrole-3-carbonitrile;methanesulfonic acid
CID 86621758
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]-2-[(dimethylamino)methyl]-5-methylpyrrole-3-carbonitrile
CID 89263441
tert-butyl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-cyano-4-(4-cyanophenyl)-5-methylpyrrole-3-carboxylate
CID 59765510
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-cyano-2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile
CID 59765531
propan-2-yl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(1,1-difluoroethyl)-5-methylpyrrole-3-carboxylate
CID 143243764
but-3-enenitrile;5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-2-carboxamide
CID 142260889
4-(4-cyanophenyl)-1-[(3,4-difluorophenyl)methyl]-2-methyl-5-propylpyrrole-3-carboxamide
CID 3734908
4-(4-cyanophenyl)-2-methyl-1,5-dipropylpyrrole-3-carboxamide
CID 5019028
4-(4-cyanophenyl)-5-ethyl-2-methyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxamide
CID 3732537

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[[4-cyano-3-(4-cyanophenyl)-2-methyl-5-propylpyrrol-1-yl]methyl]-3-pyridinyl]methyl carbamate?
The IUPAC name of [2-chloro-5-[[4-cyano-3-(4-cyanophenyl)-2-methyl-5-propylpyrrol-1-yl]methyl]-3-pyridinyl]methyl carbamate (CID 24784198) is [2-chloro-5-[[4-cyano-3-(4-cyanophenyl)-2-methyl-5-propylpyrrol-1-yl]methyl]-3-pyridinyl]methyl carbamate.
What is the SMILES notation for [2-chloro-5-[[4-cyano-3-(4-cyanophenyl)-2-methyl-5-propylpyrrol-1-yl]methyl]-3-pyridinyl]methyl carbamate?
The canonical SMILES for [2-chloro-5-[[4-cyano-3-(4-cyanophenyl)-2-methyl-5-propylpyrrol-1-yl]methyl]-3-pyridinyl]methyl carbamate is CCCc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cnc(Cl)c(COC(N)=O)c1.
What is the InChIKey of [2-chloro-5-[[4-cyano-3-(4-cyanophenyl)-2-methyl-5-propylpyrrol-1-yl]methyl]-3-pyridinyl]methyl carbamate?
The InChIKey is OIGZAMSVMZKDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c1-3-4-21-20(11-27)22(18-7-5-16(10-26)6-8-18)15(2)30(21)13-17-9-19(14-32-24(28)31)23(25)29-12-17/h5-9,12H,3-4,13-14H2,1-2H3,(H2,28,31).
What are the key properties of [2-chloro-5-[[4-cyano-3-(4-cyanophenyl)-2-methyl-5-propylpyrrol-1-yl]methyl]-3-pyridinyl]methyl carbamate?
[2-chloro-5-[[4-cyano-3-(4-cyanophenyl)-2-methyl-5-propylpyrrol-1-yl]methyl]-3-pyridinyl]methyl carbamate has a molecular weight of 447.93 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[[4-cyano-3-(4-cyanophenyl)-2-methyl-5-propylpyrrol-1-yl]methyl]-3-pyridinyl]methyl carbamate is sourced from PubChem (CID 24784198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).