tert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-prop-1-en-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

C27H28F2N6O2S — CID 67762210

IUPACtert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-prop-1-en-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESC=C(C)c1nnc2ccc(-c3sc(C4CCN(C(=O)OC(C)(C)C)CC4)nc3-c3ccc(F)cc3F)nn12
InChIInChI=1S/C27H28F2N6O2S/c1-15(2)24-32-31-21-9-8-20(33-35(21)24)23-22(18-7-6-17(28)14-19(18)29)30-25(38-23)16-10-12-34(13-11-16)26(36)37-27(3,4)5/h6-9,14,16H,1,10-13H2,2-5H3
InChIKeySCYJSEDSVHFUKM-UHFFFAOYSA-N
MW538.62 g/mol
LogP6.34
Rot. Bonds4

About tert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-prop-1-en-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-prop-1-en-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 67762210) has the molecular formula C27H28F2N6O2S and a molecular weight of 538.62 g/mol. Its IUPAC name is tert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-prop-1-en-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-prop-1-en-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID67762210
Molecular FormulaC27H28F2N6O2S
Molecular Weight538.62 g/mol
Exact Mass538.20
IUPAC Nametert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-prop-1-en-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESC=C(C)c1nnc2ccc(-c3sc(C4CCN(C(=O)OC(C)(C)C)CC4)nc3-c3ccc(F)cc3F)nn12
InChIInChI=1S/C27H28F2N6O2S/c1-15(2)24-32-31-21-9-8-20(33-35(21)24)23-22(18-7-6-17(28)14-19(18)29)30-25(38-23)16-10-12-34(13-11-16)26(36)37-27(3,4)5/h6-9,14,16H,1,10-13H2,2-5H3
InChIKeySCYJSEDSVHFUKM-UHFFFAOYSA-N
XLogP6.34
TPSA85.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.62
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-prop-1-en-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-prop-1-en-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-prop-1-en-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 67762210) is tert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-prop-1-en-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-prop-1-en-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-prop-1-en-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is C=C(C)c1nnc2ccc(-c3sc(C4CCN(C(=O)OC(C)(C)C)CC4)nc3-c3ccc(F)cc3F)nn12.
What is the InChIKey of tert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-prop-1-en-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is SCYJSEDSVHFUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O2S/c1-15(2)24-32-31-21-9-8-20(33-35(21)24)23-22(18-7-6-17(28)14-19(18)29)30-25(38-23)16-10-12-34(13-11-16)26(36)37-27(3,4)5/h6-9,14,16H,1,10-13H2,2-5H3.
What are the key properties of tert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-prop-1-en-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-prop-1-en-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 538.62 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-prop-1-en-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67762210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).