methane;[2-[3-phenyl-6-[4-(trifluoromethoxy)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate

C24H17F3N4O3S2 — CID 158700883

IUPACmethane;[2-[3-phenyl-6-[4-(trifluoromethoxy)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate
SMILESC.O=COc1csc(-n2nc(-c3ccccc3)c3ccc(Sc4ccc(OC(F)(F)F)cc4)nc32)n1
InChIInChI=1S/C23H13F3N4O3S2.CH4/c24-23(25,26)33-15-6-8-16(9-7-15)35-19-11-10-17-20(14-4-2-1-3-5-14)29-30(21(17)28-19)22-27-18(12-34-22)32-13-31;/h1-13H;1H4
InChIKeyIHNLMBHIISHVPC-UHFFFAOYSA-N
MW530.55 g/mol
LogP6.77
Rot. Bonds7

About methane;[2-[3-phenyl-6-[4-(trifluoromethoxy)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate

methane;[2-[3-phenyl-6-[4-(trifluoromethoxy)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate (PubChem CID 158700883) has the molecular formula C24H17F3N4O3S2 and a molecular weight of 530.55 g/mol. Its IUPAC name is methane;[2-[3-phenyl-6-[4-(trifluoromethoxy)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate.

Molecular Properties

Compound Namemethane;[2-[3-phenyl-6-[4-(trifluoromethoxy)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate
PubChem CID158700883
Molecular FormulaC24H17F3N4O3S2
Molecular Weight530.55 g/mol
Exact Mass530.07
IUPAC Namemethane;[2-[3-phenyl-6-[4-(trifluoromethoxy)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate
SMILESC.O=COc1csc(-n2nc(-c3ccccc3)c3ccc(Sc4ccc(OC(F)(F)F)cc4)nc32)n1
InChIInChI=1S/C23H13F3N4O3S2.CH4/c24-23(25,26)33-15-6-8-16(9-7-15)35-19-11-10-17-20(14-4-2-1-3-5-14)29-30(21(17)28-19)22-27-18(12-34-22)32-13-31;/h1-13H;1H4
InChIKeyIHNLMBHIISHVPC-UHFFFAOYSA-N
XLogP6.77
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.55
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-(4-Methoxyphenyl)-2-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 2823395
5-(3-Methoxyphenyl)-2-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 162669616
5-(4-Methoxyphenyl)sulfanyl-2-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 134852630
3-(4-Methoxyphenyl)-2-methyl-7-(2-thienyl)-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1070314
3-(4-Methoxyphenyl)-2-methyl-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1285128
3-(2-Methoxyphenyl)-2-methyl-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1366908
2-Benzyl-3-(2-methoxyphenyl)-5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 2276496
4-(4-Methoxyphenyl)-2-[2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]ethyl]-1,3-thiazole
CID 2370208
2-(4-Methoxyphenyl)-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 2753816
2-(3-Methoxyphenyl)-7-thiophen-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 2818923
1-(1,3-benzothiazol-2-yl)-6-(3,4-dimethoxyphenyl)-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine
CID 23613601
6-(1,3-Benzothiazol-2-yl)-7-(4-fluorophenyl)-3-[(4-methoxyphenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-2,5-diamine
CID 169426045

Frequently Asked Questions

What is the IUPAC name of methane;[2-[3-phenyl-6-[4-(trifluoromethoxy)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?
The IUPAC name of methane;[2-[3-phenyl-6-[4-(trifluoromethoxy)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate (CID 158700883) is methane;[2-[3-phenyl-6-[4-(trifluoromethoxy)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate.
What is the SMILES notation for methane;[2-[3-phenyl-6-[4-(trifluoromethoxy)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?
The canonical SMILES for methane;[2-[3-phenyl-6-[4-(trifluoromethoxy)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate is C.O=COc1csc(-n2nc(-c3ccccc3)c3ccc(Sc4ccc(OC(F)(F)F)cc4)nc32)n1.
What is the InChIKey of methane;[2-[3-phenyl-6-[4-(trifluoromethoxy)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?
The InChIKey is IHNLMBHIISHVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F3N4O3S2.CH4/c24-23(25,26)33-15-6-8-16(9-7-15)35-19-11-10-17-20(14-4-2-1-3-5-14)29-30(21(17)28-19)22-27-18(12-34-22)32-13-31;/h1-13H;1H4.
What are the key properties of methane;[2-[3-phenyl-6-[4-(trifluoromethoxy)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?
methane;[2-[3-phenyl-6-[4-(trifluoromethoxy)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate has a molecular weight of 530.55 g/mol, XLogP of 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;[2-[3-phenyl-6-[4-(trifluoromethoxy)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate is sourced from PubChem (CID 158700883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).