2-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexyl)phenyl]-2-methylpropanoic acid

C24H29N3O3 — CID 24874632

IUPAC2-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexyl)phenyl]-2-methylpropanoic acid
SMILESCC1(C)CCC(c2cc(C(C)(C)C(=O)O)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1
InChIInChI=1S/C24H29N3O3/c1-23(2)9-7-16(8-10-23)18-12-17(24(3,4)22(29)30)5-6-19(18)27-21(28)20-11-15(13-25)14-26-20/h5-6,11-12,14,16,26H,7-10H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyOURCOOFGEAKLRQ-UHFFFAOYSA-N
MW407.51 g/mol
LogP5.18
Rot. Bonds5

About 2-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexyl)phenyl]-2-methylpropanoic acid

2-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexyl)phenyl]-2-methylpropanoic acid (PubChem CID 24874632) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexyl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexyl)phenyl]-2-methylpropanoic acid
PubChem CID24874632
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name2-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexyl)phenyl]-2-methylpropanoic acid
SMILESCC1(C)CCC(c2cc(C(C)(C)C(=O)O)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1
InChIInChI=1S/C24H29N3O3/c1-23(2)9-7-16(8-10-23)18-12-17(24(3,4)22(29)30)5-6-19(18)27-21(28)20-11-15(13-25)14-26-20/h5-6,11-12,14,16,26H,7-10H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyOURCOOFGEAKLRQ-UHFFFAOYSA-N
XLogP5.18
TPSA105.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexyl)phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexyl)phenyl]-2-methylpropanoic acid (CID 24874632) is 2-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexyl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexyl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexyl)phenyl]-2-methylpropanoic acid is CC1(C)CCC(c2cc(C(C)(C)C(=O)O)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1.
What is the InChIKey of 2-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexyl)phenyl]-2-methylpropanoic acid?
The InChIKey is OURCOOFGEAKLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-23(2)9-7-16(8-10-23)18-12-17(24(3,4)22(29)30)5-6-19(18)27-21(28)20-11-15(13-25)14-26-20/h5-6,11-12,14,16,26H,7-10H2,1-4H3,(H,27,28)(H,29,30).
What are the key properties of 2-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexyl)phenyl]-2-methylpropanoic acid?
2-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexyl)phenyl]-2-methylpropanoic acid has a molecular weight of 407.51 g/mol, XLogP of 5.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexyl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 24874632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).