4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[5-(5-methyl-1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide

C20H13F6N5O2S — CID 44548777

IUPAC4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[5-(5-methyl-1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide
SMILESCc1[nH]ncc1-c1ccc2nc(NC(=O)c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)sc2n1
InChIInChI=1S/C20H13F6N5O2S/c1-9-12(8-27-31-9)13-6-7-14-16(28-13)34-17(29-14)30-15(32)10-2-4-11(5-3-10)18(33,19(21,22)23)20(24,25)26/h2-8,33H,1H3,(H,27,31)(H,29,30,32)
InChIKeyHTHAPNLLLUFLBB-UHFFFAOYSA-N
MW501.41 g/mol
LogP4.95
Rot. Bonds4

About 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[5-(5-methyl-1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide

4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[5-(5-methyl-1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide (PubChem CID 44548777) has the molecular formula C20H13F6N5O2S and a molecular weight of 501.41 g/mol. Its IUPAC name is 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[5-(5-methyl-1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide.

Molecular Properties

Compound Name4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[5-(5-methyl-1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide
PubChem CID44548777
Molecular FormulaC20H13F6N5O2S
Molecular Weight501.41 g/mol
Exact Mass501.07
IUPAC Name4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[5-(5-methyl-1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide
SMILESCc1[nH]ncc1-c1ccc2nc(NC(=O)c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)sc2n1
InChIInChI=1S/C20H13F6N5O2S/c1-9-12(8-27-31-9)13-6-7-14-16(28-13)34-17(29-14)30-15(32)10-2-4-11(5-3-10)18(33,19(21,22)23)20(24,25)26/h2-8,33H,1H3,(H,27,31)(H,29,30,32)
InChIKeyHTHAPNLLLUFLBB-UHFFFAOYSA-N
XLogP4.95
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[5-(5-methyl-1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[5-(5-methyl-1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide?
The IUPAC name of 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[5-(5-methyl-1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide (CID 44548777) is 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[5-(5-methyl-1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide.
What is the SMILES notation for 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[5-(5-methyl-1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide?
The canonical SMILES for 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[5-(5-methyl-1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide is Cc1[nH]ncc1-c1ccc2nc(NC(=O)c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)sc2n1.
What is the InChIKey of 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[5-(5-methyl-1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide?
The InChIKey is HTHAPNLLLUFLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6N5O2S/c1-9-12(8-27-31-9)13-6-7-14-16(28-13)34-17(29-14)30-15(32)10-2-4-11(5-3-10)18(33,19(21,22)23)20(24,25)26/h2-8,33H,1H3,(H,27,31)(H,29,30,32).
What are the key properties of 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[5-(5-methyl-1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide?
4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[5-(5-methyl-1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide has a molecular weight of 501.41 g/mol, XLogP of 4.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[5-(5-methyl-1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide is sourced from PubChem (CID 44548777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).