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

C24H19ClF3N3O4 — CID 59765489

IUPACethyl 2-chloro-5-[[3-(4-isocyanophenyl)-4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate
SMILES[C-]#[N+]c1ccc(-c2c(C(=O)OC)c(C(F)(F)F)n(Cc3cnc(Cl)c(C(=O)OCC)c3)c2C)cc1
InChIInChI=1S/C24H19ClF3N3O4/c1-5-35-22(32)17-10-14(11-30-21(17)25)12-31-13(2)18(15-6-8-16(29-3)9-7-15)19(23(33)34-4)20(31)24(26,27)28/h6-11H,5,12H2,1-2,4H3
InChIKeyMTWXASMBDWHPCK-UHFFFAOYSA-N
MW505.88 g/mol
LogP6.09
Rot. Bonds6

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

ethyl 2-chloro-5-[[3-(4-isocyanophenyl)-4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate (PubChem CID 59765489) has the molecular formula C24H19ClF3N3O4 and a molecular weight of 505.88 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[3-(4-isocyanophenyl)-4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[3-(4-isocyanophenyl)-4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate
PubChem CID59765489
Molecular FormulaC24H19ClF3N3O4
Molecular Weight505.88 g/mol
Exact Mass505.10
IUPAC Nameethyl 2-chloro-5-[[3-(4-isocyanophenyl)-4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate
SMILES[C-]#[N+]c1ccc(-c2c(C(=O)OC)c(C(F)(F)F)n(Cc3cnc(Cl)c(C(=O)OCC)c3)c2C)cc1
InChIInChI=1S/C24H19ClF3N3O4/c1-5-35-22(32)17-10-14(11-30-21(17)25)12-31-13(2)18(15-6-8-16(29-3)9-7-15)19(23(33)34-4)20(31)24(26,27)28/h6-11H,5,12H2,1-2,4H3
InChIKeyMTWXASMBDWHPCK-UHFFFAOYSA-N
XLogP6.09
TPSA74.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.88
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[3-(4-isocyanophenyl)-4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-chloro-5-[[3-(4-isocyanophenyl)-4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate (CID 59765489) is ethyl 2-chloro-5-[[3-(4-isocyanophenyl)-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-isocyanophenyl)-4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-chloro-5-[[3-(4-isocyanophenyl)-4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate is [C-]#[N+]c1ccc(-c2c(C(=O)OC)c(C(F)(F)F)n(Cc3cnc(Cl)c(C(=O)OCC)c3)c2C)cc1.
What is the InChIKey of ethyl 2-chloro-5-[[3-(4-isocyanophenyl)-4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate?
The InChIKey is MTWXASMBDWHPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O4/c1-5-35-22(32)17-10-14(11-30-21(17)25)12-31-13(2)18(15-6-8-16(29-3)9-7-15)19(23(33)34-4)20(31)24(26,27)28/h6-11H,5,12H2,1-2,4H3.
What are the key properties of ethyl 2-chloro-5-[[3-(4-isocyanophenyl)-4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate?
ethyl 2-chloro-5-[[3-(4-isocyanophenyl)-4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate has a molecular weight of 505.88 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[[3-(4-isocyanophenyl)-4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 59765489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).