2-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid

C20H21N5O3 — CID 24875128

IUPAC2-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid
SMILESCC1(C)CC=C(c2nc(CC(=O)O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C20H21N5O3/c1-20(2)7-5-12(6-8-20)17-15(4-3-13(23-17)9-16(26)27)25-19(28)18-22-11-14(10-21)24-18/h3-5,11H,6-9H2,1-2H3,(H,22,24)(H,25,28)(H,26,27)
InChIKeyULQIABMWLAQDQC-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.15
Rot. Bonds5

About 2-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid

2-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid (PubChem CID 24875128) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid
PubChem CID24875128
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name2-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid
SMILESCC1(C)CC=C(c2nc(CC(=O)O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C20H21N5O3/c1-20(2)7-5-12(6-8-20)17-15(4-3-13(23-17)9-16(26)27)25-19(28)18-22-11-14(10-21)24-18/h3-5,11H,6-9H2,1-2H3,(H,22,24)(H,25,28)(H,26,27)
InChIKeyULQIABMWLAQDQC-UHFFFAOYSA-N
XLogP3.15
TPSA131.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid (CID 24875128) is 2-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid is CC1(C)CC=C(c2nc(CC(=O)O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 2-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid?
The InChIKey is ULQIABMWLAQDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-20(2)7-5-12(6-8-20)17-15(4-3-13(23-17)9-16(26)27)25-19(28)18-22-11-14(10-21)24-18/h3-5,11H,6-9H2,1-2H3,(H,22,24)(H,25,28)(H,26,27).
What are the key properties of 2-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid?
2-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid has a molecular weight of 379.42 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid is sourced from PubChem (CID 24875128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).