tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate

C19H17F3N2O2 — CID 16741843

IUPACtert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(C(F)(F)F)cc2)cc2ccncc21
InChIInChI=1S/C19H17F3N2O2/c1-18(2,3)26-17(25)24-15(10-13-8-9-23-11-16(13)24)12-4-6-14(7-5-12)19(20,21)22/h4-11H,1-3H3
InChIKeyHVUYKVNEAOWLNT-UHFFFAOYSA-N
MW362.35 g/mol
LogP5.51
Rot. Bonds1

About tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 16741843) has the molecular formula C19H17F3N2O2 and a molecular weight of 362.35 g/mol. Its IUPAC name is tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID16741843
Molecular FormulaC19H17F3N2O2
Molecular Weight362.35 g/mol
Exact Mass362.12
IUPAC Nametert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(C(F)(F)F)cc2)cc2ccncc21
InChIInChI=1S/C19H17F3N2O2/c1-18(2,3)26-17(25)24-15(10-13-8-9-23-11-16(13)24)12-4-6-14(7-5-12)19(20,21)22/h4-11H,1-3H3
InChIKeyHVUYKVNEAOWLNT-UHFFFAOYSA-N
XLogP5.51
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.35
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate (CID 16741843) is tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc(C(F)(F)F)cc2)cc2ccncc21.
What is the InChIKey of tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is HVUYKVNEAOWLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2/c1-18(2,3)26-17(25)24-15(10-13-8-9-23-11-16(13)24)12-4-6-14(7-5-12)19(20,21)22/h4-11H,1-3H3.
What are the key properties of tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 362.35 g/mol, XLogP of 5.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 16741843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).