tert-butyl 2-[[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]acetate

C24H22ClFN6O2 — CID 86604013

IUPACtert-butyl 2-[[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNc1cc(-c2cn(-c3ccc(Cl)nn3)nc2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C24H22ClFN6O2/c1-24(2,3)34-22(33)13-28-20-12-16(10-11-27-20)18-14-32(21-9-8-19(25)29-30-21)31-23(18)15-4-6-17(26)7-5-15/h4-12,14H,13H2,1-3H3,(H,27,28)
InChIKeyCLBNLEIBSCMFFL-UHFFFAOYSA-N
MW480.93 g/mol
LogP4.94
Rot. Bonds6

About tert-butyl 2-[[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]acetate

tert-butyl 2-[[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]acetate (PubChem CID 86604013) has the molecular formula C24H22ClFN6O2 and a molecular weight of 480.93 g/mol. Its IUPAC name is tert-butyl 2-[[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]acetate
PubChem CID86604013
Molecular FormulaC24H22ClFN6O2
Molecular Weight480.93 g/mol
Exact Mass480.15
IUPAC Nametert-butyl 2-[[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNc1cc(-c2cn(-c3ccc(Cl)nn3)nc2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C24H22ClFN6O2/c1-24(2,3)34-22(33)13-28-20-12-16(10-11-27-20)18-14-32(21-9-8-19(25)29-30-21)31-23(18)15-4-6-17(26)7-5-15/h4-12,14H,13H2,1-3H3,(H,27,28)
InChIKeyCLBNLEIBSCMFFL-UHFFFAOYSA-N
XLogP4.94
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]acetate (CID 86604013) is tert-butyl 2-[[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]acetate is CC(C)(C)OC(=O)CNc1cc(-c2cn(-c3ccc(Cl)nn3)nc2-c2ccc(F)cc2)ccn1.
What is the InChIKey of tert-butyl 2-[[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]acetate?
The InChIKey is CLBNLEIBSCMFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6O2/c1-24(2,3)34-22(33)13-28-20-12-16(10-11-27-20)18-14-32(21-9-8-19(25)29-30-21)31-23(18)15-4-6-17(26)7-5-15/h4-12,14H,13H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl 2-[[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]acetate?
tert-butyl 2-[[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]acetate has a molecular weight of 480.93 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]acetate is sourced from PubChem (CID 86604013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).