tert-butyl N-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate

C25H21F3N8O2 — CID 23080636

IUPACtert-butyl N-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2cn(-c3ccc4nncn4n3)nc2-c2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C25H21F3N8O2/c1-24(2,3)38-23(37)31-19-12-15(9-10-29-19)18-13-35(21-8-7-20-32-30-14-36(20)33-21)34-22(18)16-5-4-6-17(11-16)25(26,27)28/h4-14H,1-3H3,(H,29,31,37)
InChIKeySORLUGYXRHGQNZ-UHFFFAOYSA-N
MW522.49 g/mol
LogP5.40
Rot. Bonds4

About tert-butyl N-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate

tert-butyl N-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate (PubChem CID 23080636) has the molecular formula C25H21F3N8O2 and a molecular weight of 522.49 g/mol. Its IUPAC name is tert-butyl N-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate
PubChem CID23080636
Molecular FormulaC25H21F3N8O2
Molecular Weight522.49 g/mol
Exact Mass522.17
IUPAC Nametert-butyl N-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2cn(-c3ccc4nncn4n3)nc2-c2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C25H21F3N8O2/c1-24(2,3)38-23(37)31-19-12-15(9-10-29-19)18-13-35(21-8-7-20-32-30-14-36(20)33-21)34-22(18)16-5-4-6-17(11-16)25(26,27)28/h4-14H,1-3H3,(H,29,31,37)
InChIKeySORLUGYXRHGQNZ-UHFFFAOYSA-N
XLogP5.40
TPSA112.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.49
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate (CID 23080636) is tert-butyl N-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(-c2cn(-c3ccc4nncn4n3)nc2-c2cccc(C(F)(F)F)c2)ccn1.
What is the InChIKey of tert-butyl N-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate?
The InChIKey is SORLUGYXRHGQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N8O2/c1-24(2,3)38-23(37)31-19-12-15(9-10-29-19)18-13-35(21-8-7-20-32-30-14-36(20)33-21)34-22(18)16-5-4-6-17(11-16)25(26,27)28/h4-14H,1-3H3,(H,29,31,37).
What are the key properties of tert-butyl N-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate has a molecular weight of 522.49 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 23080636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).