4-[3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-4-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexane-1-carboxylic acid

C27H31N3O3 — CID 86291882

IUPAC4-[3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-4-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexane-1-carboxylic acid
SMILESCC1(C)CC=C(c2ccc(C3CCC(C(=O)O)CC3)cc2NC(=O)c2cc(C#N)c[nH]2)CC1
InChIInChI=1S/C27H31N3O3/c1-27(2)11-9-19(10-12-27)22-8-7-21(18-3-5-20(6-4-18)26(32)33)14-23(22)30-25(31)24-13-17(15-28)16-29-24/h7-9,13-14,16,18,20,29H,3-6,10-12H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyDMYAAFVIUZLNMN-UHFFFAOYSA-N
MW445.56 g/mol
LogP6.09
Rot. Bonds5

About 4-[3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-4-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexane-1-carboxylic acid

4-[3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-4-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexane-1-carboxylic acid (PubChem CID 86291882) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 4-[3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-4-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-4-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexane-1-carboxylic acid
PubChem CID86291882
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name4-[3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-4-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexane-1-carboxylic acid
SMILESCC1(C)CC=C(c2ccc(C3CCC(C(=O)O)CC3)cc2NC(=O)c2cc(C#N)c[nH]2)CC1
InChIInChI=1S/C27H31N3O3/c1-27(2)11-9-19(10-12-27)22-8-7-21(18-3-5-20(6-4-18)26(32)33)14-23(22)30-25(31)24-13-17(15-28)16-29-24/h7-9,13-14,16,18,20,29H,3-6,10-12H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyDMYAAFVIUZLNMN-UHFFFAOYSA-N
XLogP6.09
TPSA105.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-4-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-4-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexane-1-carboxylic acid (CID 86291882) is 4-[3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-4-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-4-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-4-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexane-1-carboxylic acid is CC1(C)CC=C(c2ccc(C3CCC(C(=O)O)CC3)cc2NC(=O)c2cc(C#N)c[nH]2)CC1.
What is the InChIKey of 4-[3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-4-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is DMYAAFVIUZLNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-27(2)11-9-19(10-12-27)22-8-7-21(18-3-5-20(6-4-18)26(32)33)14-23(22)30-25(31)24-13-17(15-28)16-29-24/h7-9,13-14,16,18,20,29H,3-6,10-12H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 4-[3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-4-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexane-1-carboxylic acid?
4-[3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-4-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 445.56 g/mol, XLogP of 6.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-4-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 86291882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).