methyl 1-[(6-chloro-3-pyridinyl)methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate

C22H17ClF3N3O2 — CID 23030315

IUPACmethyl 1-[(6-chloro-3-pyridinyl)methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C#N)c(C(F)(F)F)c2)c(C)n(Cc2ccc(Cl)nc2)c1C
InChIInChI=1S/C22H17ClF3N3O2/c1-12-19(15-5-6-16(9-27)17(8-15)22(24,25)26)20(21(30)31-3)13(2)29(12)11-14-4-7-18(23)28-10-14/h4-8,10H,11H2,1-3H3
InChIKeyAKJRCECRGVMZRG-UHFFFAOYSA-N
MW447.84 g/mol
LogP5.55
Rot. Bonds4

About methyl 1-[(6-chloro-3-pyridinyl)methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate

methyl 1-[(6-chloro-3-pyridinyl)methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 23030315) has the molecular formula C22H17ClF3N3O2 and a molecular weight of 447.84 g/mol. Its IUPAC name is methyl 1-[(6-chloro-3-pyridinyl)methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(6-chloro-3-pyridinyl)methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate
PubChem CID23030315
Molecular FormulaC22H17ClF3N3O2
Molecular Weight447.84 g/mol
Exact Mass447.10
IUPAC Namemethyl 1-[(6-chloro-3-pyridinyl)methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C#N)c(C(F)(F)F)c2)c(C)n(Cc2ccc(Cl)nc2)c1C
InChIInChI=1S/C22H17ClF3N3O2/c1-12-19(15-5-6-16(9-27)17(8-15)22(24,25)26)20(21(30)31-3)13(2)29(12)11-14-4-7-18(23)28-10-14/h4-8,10H,11H2,1-3H3
InChIKeyAKJRCECRGVMZRG-UHFFFAOYSA-N
XLogP5.55
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.84
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 1-[(6-chloro-3-pyridinyl)methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of methyl 1-[(6-chloro-3-pyridinyl)methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate (CID 23030315) is methyl 1-[(6-chloro-3-pyridinyl)methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-[(6-chloro-3-pyridinyl)methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for methyl 1-[(6-chloro-3-pyridinyl)methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate is COC(=O)c1c(-c2ccc(C#N)c(C(F)(F)F)c2)c(C)n(Cc2ccc(Cl)nc2)c1C.
What is the InChIKey of methyl 1-[(6-chloro-3-pyridinyl)methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is AKJRCECRGVMZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O2/c1-12-19(15-5-6-16(9-27)17(8-15)22(24,25)26)20(21(30)31-3)13(2)29(12)11-14-4-7-18(23)28-10-14/h4-8,10H,11H2,1-3H3.
What are the key properties of methyl 1-[(6-chloro-3-pyridinyl)methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate?
methyl 1-[(6-chloro-3-pyridinyl)methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 447.84 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(6-chloro-3-pyridinyl)methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 23030315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).