tert-butyl 4-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C27H24ClF3N6O2 — CID 22346580

IUPACtert-butyl 4-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2nc(-c3ccnc(Cl)c3)c(-c3cccc(C(F)(F)F)c3)c3nncn23)CC1
InChIInChI=1S/C27H24ClF3N6O2/c1-26(2,3)39-25(38)36-11-8-16(9-12-36)23-34-22(18-7-10-32-20(28)14-18)21(24-35-33-15-37(23)24)17-5-4-6-19(13-17)27(29,30)31/h4-8,10,13-15H,9,11-12H2,1-3H3
InChIKeyQFEVUDFSXBOAES-UHFFFAOYSA-N
MW556.98 g/mol
LogP6.55
Rot. Bonds3

About tert-butyl 4-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 22346580) has the molecular formula C27H24ClF3N6O2 and a molecular weight of 556.98 g/mol. Its IUPAC name is tert-butyl 4-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID22346580
Molecular FormulaC27H24ClF3N6O2
Molecular Weight556.98 g/mol
Exact Mass556.16
IUPAC Nametert-butyl 4-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2nc(-c3ccnc(Cl)c3)c(-c3cccc(C(F)(F)F)c3)c3nncn23)CC1
InChIInChI=1S/C27H24ClF3N6O2/c1-26(2,3)39-25(38)36-11-8-16(9-12-36)23-34-22(18-7-10-32-20(28)14-18)21(24-35-33-15-37(23)24)17-5-4-6-19(13-17)27(29,30)31/h4-8,10,13-15H,9,11-12H2,1-3H3
InChIKeyQFEVUDFSXBOAES-UHFFFAOYSA-N
XLogP6.55
TPSA85.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.98
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 22346580) is tert-butyl 4-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2nc(-c3ccnc(Cl)c3)c(-c3cccc(C(F)(F)F)c3)c3nncn23)CC1.
What is the InChIKey of tert-butyl 4-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QFEVUDFSXBOAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N6O2/c1-26(2,3)39-25(38)36-11-8-16(9-12-36)23-34-22(18-7-10-32-20(28)14-18)21(24-35-33-15-37(23)24)17-5-4-6-19(13-17)27(29,30)31/h4-8,10,13-15H,9,11-12H2,1-3H3.
What are the key properties of tert-butyl 4-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 556.98 g/mol, XLogP of 6.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 22346580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).