ethyl 1-cyano-7-[2-[2-ethoxycarbonyl-1-(trifluoromethyl)indolizin-3-yl]-4-pyridinyl]-3-pyridin-2-ylindolizine-2-carboxylate

C34H24F3N5O4 — CID 144980035

IUPACethyl 1-cyano-7-[2-[2-ethoxycarbonyl-1-(trifluoromethyl)indolizin-3-yl]-4-pyridinyl]-3-pyridin-2-ylindolizine-2-carboxylate
SMILESCCOC(=O)c1c(C#N)c2cc(-c3ccnc(-c4c(C(=O)OCC)c(C(F)(F)F)c5ccccn45)c3)ccn2c1-c1ccccn1
InChIInChI=1S/C34H24F3N5O4/c1-3-45-32(43)27-22(19-38)26-18-21(12-16-42(26)30(27)23-9-5-7-13-39-23)20-11-14-40-24(17-20)31-28(33(44)46-4-2)29(34(35,36)37)25-10-6-8-15-41(25)31/h5-18H,3-4H2,1-2H3
InChIKeyHRLBGELTBZZUGG-UHFFFAOYSA-N
MW623.59 g/mol
LogP7.23
Rot. Bonds7

About ethyl 1-cyano-7-[2-[2-ethoxycarbonyl-1-(trifluoromethyl)indolizin-3-yl]-4-pyridinyl]-3-pyridin-2-ylindolizine-2-carboxylate

ethyl 1-cyano-7-[2-[2-ethoxycarbonyl-1-(trifluoromethyl)indolizin-3-yl]-4-pyridinyl]-3-pyridin-2-ylindolizine-2-carboxylate (PubChem CID 144980035) has the molecular formula C34H24F3N5O4 and a molecular weight of 623.59 g/mol. Its IUPAC name is ethyl 1-cyano-7-[2-[2-ethoxycarbonyl-1-(trifluoromethyl)indolizin-3-yl]-4-pyridinyl]-3-pyridin-2-ylindolizine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyano-7-[2-[2-ethoxycarbonyl-1-(trifluoromethyl)indolizin-3-yl]-4-pyridinyl]-3-pyridin-2-ylindolizine-2-carboxylate
PubChem CID144980035
Molecular FormulaC34H24F3N5O4
Molecular Weight623.59 g/mol
Exact Mass623.18
IUPAC Nameethyl 1-cyano-7-[2-[2-ethoxycarbonyl-1-(trifluoromethyl)indolizin-3-yl]-4-pyridinyl]-3-pyridin-2-ylindolizine-2-carboxylate
SMILESCCOC(=O)c1c(C#N)c2cc(-c3ccnc(-c4c(C(=O)OCC)c(C(F)(F)F)c5ccccn45)c3)ccn2c1-c1ccccn1
InChIInChI=1S/C34H24F3N5O4/c1-3-45-32(43)27-22(19-38)26-18-21(12-16-42(26)30(27)23-9-5-7-13-39-23)20-11-14-40-24(17-20)31-28(33(44)46-4-2)29(34(35,36)37)25-10-6-8-15-41(25)31/h5-18H,3-4H2,1-2H3
InChIKeyHRLBGELTBZZUGG-UHFFFAOYSA-N
XLogP7.23
TPSA110.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.59
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-cyano-7-[2-[2-ethoxycarbonyl-1-(trifluoromethyl)indolizin-3-yl]-4-pyridinyl]-3-pyridin-2-ylindolizine-2-carboxylate with MolForge

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Related Compounds

Ethyl 2-(4-fluorophenyl)indolizine-1-carboxylate
CID 1491186
(9-Methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-cyano-4-pyridinyl)indole-3-carboxylate
CID 134814159
Ethyl 3-cyano-7-(4-pyridyl)indolizine-1-carboxylate
CID 76314461
(1-Butylpiperidin-4-yl)methyl 3-ethylindolizine-1-carboxylate
CID 9840993
Methyl 5-(2-pyridinyl)-1-indolizinecarboxylate
CID 24209026
Methyl 2-phenyl-5-(2-pyridinyl)-1-indolizinecarboxylate
CID 24209027
Ethyl 3-benzyl-2-[4-(trifluoromethyl)phenyl]indolizine-1-carboxylate
CID 138982578
Ethyl 3-[(4-fluorophenyl)methyl]-2-phenylindolizine-1-carboxylate
CID 138982580
Ethyl 3-[(3-fluorophenyl)methyl]-2-phenylindolizine-1-carboxylate
CID 138982581
Ethyl 3-[(2-fluorophenyl)methyl]-2-phenylindolizine-1-carboxylate
CID 138982582
Methyl 7-phenyl-3-pyridin-2-ylindolizine-1-carboxylate
CID 86186029
Ethyl 1-cyanoindolizine-2-carboxylate
CID 15749962

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyano-7-[2-[2-ethoxycarbonyl-1-(trifluoromethyl)indolizin-3-yl]-4-pyridinyl]-3-pyridin-2-ylindolizine-2-carboxylate?
The IUPAC name of ethyl 1-cyano-7-[2-[2-ethoxycarbonyl-1-(trifluoromethyl)indolizin-3-yl]-4-pyridinyl]-3-pyridin-2-ylindolizine-2-carboxylate (CID 144980035) is ethyl 1-cyano-7-[2-[2-ethoxycarbonyl-1-(trifluoromethyl)indolizin-3-yl]-4-pyridinyl]-3-pyridin-2-ylindolizine-2-carboxylate.
What is the SMILES notation for ethyl 1-cyano-7-[2-[2-ethoxycarbonyl-1-(trifluoromethyl)indolizin-3-yl]-4-pyridinyl]-3-pyridin-2-ylindolizine-2-carboxylate?
The canonical SMILES for ethyl 1-cyano-7-[2-[2-ethoxycarbonyl-1-(trifluoromethyl)indolizin-3-yl]-4-pyridinyl]-3-pyridin-2-ylindolizine-2-carboxylate is CCOC(=O)c1c(C#N)c2cc(-c3ccnc(-c4c(C(=O)OCC)c(C(F)(F)F)c5ccccn45)c3)ccn2c1-c1ccccn1.
What is the InChIKey of ethyl 1-cyano-7-[2-[2-ethoxycarbonyl-1-(trifluoromethyl)indolizin-3-yl]-4-pyridinyl]-3-pyridin-2-ylindolizine-2-carboxylate?
The InChIKey is HRLBGELTBZZUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F3N5O4/c1-3-45-32(43)27-22(19-38)26-18-21(12-16-42(26)30(27)23-9-5-7-13-39-23)20-11-14-40-24(17-20)31-28(33(44)46-4-2)29(34(35,36)37)25-10-6-8-15-41(25)31/h5-18H,3-4H2,1-2H3.
What are the key properties of ethyl 1-cyano-7-[2-[2-ethoxycarbonyl-1-(trifluoromethyl)indolizin-3-yl]-4-pyridinyl]-3-pyridin-2-ylindolizine-2-carboxylate?
ethyl 1-cyano-7-[2-[2-ethoxycarbonyl-1-(trifluoromethyl)indolizin-3-yl]-4-pyridinyl]-3-pyridin-2-ylindolizine-2-carboxylate has a molecular weight of 623.59 g/mol, XLogP of 7.23, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyano-7-[2-[2-ethoxycarbonyl-1-(trifluoromethyl)indolizin-3-yl]-4-pyridinyl]-3-pyridin-2-ylindolizine-2-carboxylate is sourced from PubChem (CID 144980035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).