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

C23H26N4O3 — CID 58994537

IUPACethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)c2cc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)n1
InChIInChI=1S/C23H26N4O3/c1-4-30-20(28)12-17-5-6-18(27-22(29)19-11-15(13-24)14-25-19)21(26-17)16-7-9-23(2,3)10-8-16/h5-7,11,14,25H,4,8-10,12H2,1-3H3,(H,27,29)
InChIKeyKRUPYRDSGHIJHM-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.23
Rot. Bonds6

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

ethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate (PubChem CID 58994537) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is ethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate
PubChem CID58994537
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Nameethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)c2cc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)n1
InChIInChI=1S/C23H26N4O3/c1-4-30-20(28)12-17-5-6-18(27-22(29)19-11-15(13-24)14-25-19)21(26-17)16-7-9-23(2,3)10-8-16/h5-7,11,14,25H,4,8-10,12H2,1-3H3,(H,27,29)
InChIKeyKRUPYRDSGHIJHM-UHFFFAOYSA-N
XLogP4.23
TPSA107.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate (CID 58994537) is ethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate is CCOC(=O)Cc1ccc(NC(=O)c2cc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)n1.
What is the InChIKey of ethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate?
The InChIKey is KRUPYRDSGHIJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-4-30-20(28)12-17-5-6-18(27-22(29)19-11-15(13-24)14-25-19)21(26-17)16-7-9-23(2,3)10-8-16/h5-7,11,14,25H,4,8-10,12H2,1-3H3,(H,27,29).
What are the key properties of ethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate?
ethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate has a molecular weight of 406.49 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate is sourced from PubChem (CID 58994537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).