[1-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2-ethoxy-2-oxoethyl] 2,2,2-trifluoroacetate

C25H25F3N4O5 — CID 69005129

IUPAC[1-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2-ethoxy-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESCCOC(=O)C(OC(=O)C(F)(F)F)c1ccc(NC(=O)c2cc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)n1
InChIInChI=1S/C25H25F3N4O5/c1-4-36-22(34)20(37-23(35)25(26,27)28)17-6-5-16(32-21(33)18-11-14(12-29)13-30-18)19(31-17)15-7-9-24(2,3)10-8-15/h5-7,11,13,20,30H,4,8-10H2,1-3H3,(H,32,33)
InChIKeyROZCSHFRWDWVEQ-UHFFFAOYSA-N
MW518.49 g/mol
LogP4.84
Rot. Bonds7

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

[1-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2-ethoxy-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 69005129) has the molecular formula C25H25F3N4O5 and a molecular weight of 518.49 g/mol. Its IUPAC name is [1-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2-ethoxy-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2-ethoxy-2-oxoethyl] 2,2,2-trifluoroacetate
PubChem CID69005129
Molecular FormulaC25H25F3N4O5
Molecular Weight518.49 g/mol
Exact Mass518.18
IUPAC Name[1-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2-ethoxy-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESCCOC(=O)C(OC(=O)C(F)(F)F)c1ccc(NC(=O)c2cc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)n1
InChIInChI=1S/C25H25F3N4O5/c1-4-36-22(34)20(37-23(35)25(26,27)28)17-6-5-16(32-21(33)18-11-14(12-29)13-30-18)19(31-17)15-7-9-24(2,3)10-8-15/h5-7,11,13,20,30H,4,8-10H2,1-3H3,(H,32,33)
InChIKeyROZCSHFRWDWVEQ-UHFFFAOYSA-N
XLogP4.84
TPSA134.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.49
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-4-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexane-1-carboxylic acid
CID 86291882
4-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-pyrrole-2-carboxamide
CID 71157165
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S)-4-hydroxy-4-methyl-1-sulfanylpentan-2-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;propan-1-ol
CID 144717150
ethyl 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetate
CID 58994583
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 59457539
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[5-(hydroxymethyl)-1-methyl-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 172628599
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 172628527
4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(fluoromethyl)-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
CID 172628645
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-methoxyethylamino)propan-2-yl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide
CID 71164541
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1-hydroxycyclopentyl)-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 58993714
ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate
CID 157467876
2-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexyl)phenyl]-2-methylpropanoic acid
CID 24874632

Frequently Asked Questions

What is the IUPAC name of [1-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2-ethoxy-2-oxoethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2-ethoxy-2-oxoethyl] 2,2,2-trifluoroacetate (CID 69005129) is [1-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2-ethoxy-2-oxoethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2-ethoxy-2-oxoethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2-ethoxy-2-oxoethyl] 2,2,2-trifluoroacetate is CCOC(=O)C(OC(=O)C(F)(F)F)c1ccc(NC(=O)c2cc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)n1.
What is the InChIKey of [1-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2-ethoxy-2-oxoethyl] 2,2,2-trifluoroacetate?
The InChIKey is ROZCSHFRWDWVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O5/c1-4-36-22(34)20(37-23(35)25(26,27)28)17-6-5-16(32-21(33)18-11-14(12-29)13-30-18)19(31-17)15-7-9-24(2,3)10-8-15/h5-7,11,13,20,30H,4,8-10H2,1-3H3,(H,32,33).
What are the key properties of [1-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2-ethoxy-2-oxoethyl] 2,2,2-trifluoroacetate?
[1-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2-ethoxy-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 518.49 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2-ethoxy-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69005129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).