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

C21H22N4O3 — CID 58994450

IUPAC2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid
SMILESCC1(C)CC=C(c2nc(CC(=O)O)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1
InChIInChI=1S/C21H22N4O3/c1-21(2)7-5-14(6-8-21)19-16(4-3-15(24-19)10-18(26)27)25-20(28)17-9-13(11-22)12-23-17/h3-5,9,12,23H,6-8,10H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyVMLZOMMPTXJRIW-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.75
Rot. Bonds5

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

2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid (PubChem CID 58994450) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid
PubChem CID58994450
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid
SMILESCC1(C)CC=C(c2nc(CC(=O)O)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1
InChIInChI=1S/C21H22N4O3/c1-21(2)7-5-14(6-8-21)19-16(4-3-15(24-19)10-18(26)27)25-20(28)17-9-13(11-22)12-23-17/h3-5,9,12,23H,6-8,10H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyVMLZOMMPTXJRIW-UHFFFAOYSA-N
XLogP3.75
TPSA118.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

2-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid
CID 24875128
ethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate
CID 58994537
4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid
CID 58994942
2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)pyridin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 69520811
2-[5-[(5-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid
CID 145992506
4-[1-(1H-pyrrol-2-ylcarbonyl)piperidin-3-yl]benzoic acid
CID 72842345
4-cyano-N-[(2S)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1H-pyrrole-2-carboxamide
CID 97220773
(2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 59753658
2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 67278908
ethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid
CID 69005128
[2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate
CID 87871058
fluoro 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)pyridin-2-yl]-2,2-difluoroacetate
CID 161054764

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid (CID 58994450) is 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid is CC1(C)CC=C(c2nc(CC(=O)O)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1.
What is the InChIKey of 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid?
The InChIKey is VMLZOMMPTXJRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-21(2)7-5-14(6-8-21)19-16(4-3-15(24-19)10-18(26)27)25-20(28)17-9-13(11-22)12-23-17/h3-5,9,12,23H,6-8,10H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid?
2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid has a molecular weight of 378.43 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid is sourced from PubChem (CID 58994450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).