tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate

C25H21ClF4N6O2 — CID 87823177

IUPACtert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC(F)(F)F)c1cc(-c2cn(-c3ccc(Cl)nn3)nc2-c2ccccc2F)ccn1
InChIInChI=1S/C25H21ClF4N6O2/c1-24(2,3)38-23(37)35(14-25(28,29)30)21-12-15(10-11-31-21)17-13-36(20-9-8-19(26)32-33-20)34-22(17)16-6-4-5-7-18(16)27/h4-13H,14H2,1-3H3
InChIKeyQBOKYPCZUVIYJX-UHFFFAOYSA-N
MW548.93 g/mol
LogP6.49
Rot. Bonds5

About tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate

tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 87823177) has the molecular formula C25H21ClF4N6O2 and a molecular weight of 548.93 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
PubChem CID87823177
Molecular FormulaC25H21ClF4N6O2
Molecular Weight548.93 g/mol
Exact Mass548.14
IUPAC Nametert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC(F)(F)F)c1cc(-c2cn(-c3ccc(Cl)nn3)nc2-c2ccccc2F)ccn1
InChIInChI=1S/C25H21ClF4N6O2/c1-24(2,3)38-23(37)35(14-25(28,29)30)21-12-15(10-11-31-21)17-13-36(20-9-8-19(26)32-33-20)34-22(17)16-6-4-5-7-18(16)27/h4-13H,14H2,1-3H3
InChIKeyQBOKYPCZUVIYJX-UHFFFAOYSA-N
XLogP6.49
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.93
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate (CID 87823177) is tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate is CC(C)(C)OC(=O)N(CC(F)(F)F)c1cc(-c2cn(-c3ccc(Cl)nn3)nc2-c2ccccc2F)ccn1.
What is the InChIKey of tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is QBOKYPCZUVIYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF4N6O2/c1-24(2,3)38-23(37)35(14-25(28,29)30)21-12-15(10-11-31-21)17-13-36(20-9-8-19(26)32-33-20)34-22(17)16-6-4-5-7-18(16)27/h4-13H,14H2,1-3H3.
What are the key properties of tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 548.93 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 87823177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).