4-(2-fluoro-6-methoxyphenyl)-2-[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole

C27H29FN8O4S2 — CID 58095026

IUPAC4-(2-fluoro-6-methoxyphenyl)-2-[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole
SMILESCOc1cccc(F)c1-c1nc(-c2c(C)nn3ccc(OCCN4CCN(S(C)(=O)=O)CC4)cc23)sc1-c1ncn[nH]1
InChIInChI=1S/C27H29FN8O4S2/c1-17-22(27-31-24(25(41-27)26-29-16-30-32-26)23-19(28)5-4-6-21(23)39-2)20-15-18(7-8-36(20)33-17)40-14-13-34-9-11-35(12-10-34)42(3,37)38/h4-8,15-16H,9-14H2,1-3H3,(H,29,30,32)
InChIKeyGTDBDRICDZZMCD-UHFFFAOYSA-N
MW612.71 g/mol
LogP3.32
Rot. Bonds9

About 4-(2-fluoro-6-methoxyphenyl)-2-[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole

4-(2-fluoro-6-methoxyphenyl)-2-[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole (PubChem CID 58095026) has the molecular formula C27H29FN8O4S2 and a molecular weight of 612.71 g/mol. Its IUPAC name is 4-(2-fluoro-6-methoxyphenyl)-2-[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(2-fluoro-6-methoxyphenyl)-2-[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole
PubChem CID58095026
Molecular FormulaC27H29FN8O4S2
Molecular Weight612.71 g/mol
Exact Mass612.17
IUPAC Name4-(2-fluoro-6-methoxyphenyl)-2-[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole
SMILESCOc1cccc(F)c1-c1nc(-c2c(C)nn3ccc(OCCN4CCN(S(C)(=O)=O)CC4)cc23)sc1-c1ncn[nH]1
InChIInChI=1S/C27H29FN8O4S2/c1-17-22(27-31-24(25(41-27)26-29-16-30-32-26)23-19(28)5-4-6-21(23)39-2)20-15-18(7-8-36(20)33-17)40-14-13-34-9-11-35(12-10-34)42(3,37)38/h4-8,15-16H,9-14H2,1-3H3,(H,29,30,32)
InChIKeyGTDBDRICDZZMCD-UHFFFAOYSA-N
XLogP3.32
TPSA130.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.71
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-(2-fluoro-6-methoxyphenyl)-2-[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-6-methoxyphenyl)-2-[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole?
The IUPAC name of 4-(2-fluoro-6-methoxyphenyl)-2-[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole (CID 58095026) is 4-(2-fluoro-6-methoxyphenyl)-2-[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole.
What is the SMILES notation for 4-(2-fluoro-6-methoxyphenyl)-2-[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole?
The canonical SMILES for 4-(2-fluoro-6-methoxyphenyl)-2-[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole is COc1cccc(F)c1-c1nc(-c2c(C)nn3ccc(OCCN4CCN(S(C)(=O)=O)CC4)cc23)sc1-c1ncn[nH]1.
What is the InChIKey of 4-(2-fluoro-6-methoxyphenyl)-2-[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole?
The InChIKey is GTDBDRICDZZMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O4S2/c1-17-22(27-31-24(25(41-27)26-29-16-30-32-26)23-19(28)5-4-6-21(23)39-2)20-15-18(7-8-36(20)33-17)40-14-13-34-9-11-35(12-10-34)42(3,37)38/h4-8,15-16H,9-14H2,1-3H3,(H,29,30,32).
What are the key properties of 4-(2-fluoro-6-methoxyphenyl)-2-[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole?
4-(2-fluoro-6-methoxyphenyl)-2-[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole has a molecular weight of 612.71 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-6-methoxyphenyl)-2-[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole is sourced from PubChem (CID 58095026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).