ethyl 2-chloro-5-[[3-(4-cyanophenyl)-4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate

C24H19ClF3N3O4 — CID 87747089

IUPACethyl 2-chloro-5-[[3-(4-cyanophenyl)-4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Cn2c(C)c(-c3ccc(C#N)cc3)c(C(=O)OC)c2C(F)(F)F)cnc1Cl
InChIInChI=1S/C24H19ClF3N3O4/c1-4-35-22(32)17-9-15(11-30-21(17)25)12-31-13(2)18(16-7-5-14(10-29)6-8-16)19(23(33)34-3)20(31)24(26,27)28/h5-9,11H,4,12H2,1-3H3
InChIKeyZJQUDSDQUGWJFF-UHFFFAOYSA-N
MW505.88 g/mol
LogP5.41
Rot. Bonds6

About ethyl 2-chloro-5-[[3-(4-cyanophenyl)-4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate

ethyl 2-chloro-5-[[3-(4-cyanophenyl)-4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate (PubChem CID 87747089) has the molecular formula C24H19ClF3N3O4 and a molecular weight of 505.88 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[3-(4-cyanophenyl)-4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[3-(4-cyanophenyl)-4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate
PubChem CID87747089
Molecular FormulaC24H19ClF3N3O4
Molecular Weight505.88 g/mol
Exact Mass505.10
IUPAC Nameethyl 2-chloro-5-[[3-(4-cyanophenyl)-4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Cn2c(C)c(-c3ccc(C#N)cc3)c(C(=O)OC)c2C(F)(F)F)cnc1Cl
InChIInChI=1S/C24H19ClF3N3O4/c1-4-35-22(32)17-9-15(11-30-21(17)25)12-31-13(2)18(16-7-5-14(10-29)6-8-16)19(23(33)34-3)20(31)24(26,27)28/h5-9,11H,4,12H2,1-3H3
InChIKeyZJQUDSDQUGWJFF-UHFFFAOYSA-N
XLogP5.41
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.88
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[3-(4-cyanophenyl)-4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-chloro-5-[[3-(4-cyanophenyl)-4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate (CID 87747089) is ethyl 2-chloro-5-[[3-(4-cyanophenyl)-4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-chloro-5-[[3-(4-cyanophenyl)-4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-chloro-5-[[3-(4-cyanophenyl)-4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate is CCOC(=O)c1cc(Cn2c(C)c(-c3ccc(C#N)cc3)c(C(=O)OC)c2C(F)(F)F)cnc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[3-(4-cyanophenyl)-4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate?
The InChIKey is ZJQUDSDQUGWJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O4/c1-4-35-22(32)17-9-15(11-30-21(17)25)12-31-13(2)18(16-7-5-14(10-29)6-8-16)19(23(33)34-3)20(31)24(26,27)28/h5-9,11H,4,12H2,1-3H3.
What are the key properties of ethyl 2-chloro-5-[[3-(4-cyanophenyl)-4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate?
ethyl 2-chloro-5-[[3-(4-cyanophenyl)-4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate has a molecular weight of 505.88 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[[3-(4-cyanophenyl)-4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 87747089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).