2-[2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]ethyl]-4-(4-phenylphenyl)-1,3-thiazole

C29H21F3N4S2 — CID 2331192

IUPAC2-[2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]ethyl]-4-(4-phenylphenyl)-1,3-thiazole
SMILESCc1nn(CCc2nc(-c3ccc(-c4ccccc4)cc3)cs2)c2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIInChI=1S/C29H21F3N4S2/c1-18-27-22(29(30,31)32)16-23(25-8-5-15-37-25)34-28(27)36(35-18)14-13-26-33-24(17-38-26)21-11-9-20(10-12-21)19-6-3-2-4-7-19/h2-12,15-17H,13-14H2,1H3
InChIKeyLFNAOADCURIURH-UHFFFAOYSA-N
MW546.64 g/mol
LogP8.52
Rot. Bonds6

About 2-[2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]ethyl]-4-(4-phenylphenyl)-1,3-thiazole

2-[2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]ethyl]-4-(4-phenylphenyl)-1,3-thiazole (PubChem CID 2331192) has the molecular formula C29H21F3N4S2 and a molecular weight of 546.64 g/mol. Its IUPAC name is 2-[2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]ethyl]-4-(4-phenylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]ethyl]-4-(4-phenylphenyl)-1,3-thiazole
PubChem CID2331192
Molecular FormulaC29H21F3N4S2
Molecular Weight546.64 g/mol
Exact Mass546.12
IUPAC Name2-[2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]ethyl]-4-(4-phenylphenyl)-1,3-thiazole
SMILESCc1nn(CCc2nc(-c3ccc(-c4ccccc4)cc3)cs2)c2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIInChI=1S/C29H21F3N4S2/c1-18-27-22(29(30,31)32)16-23(25-8-5-15-37-25)34-28(27)36(35-18)14-13-26-33-24(17-38-26)21-11-9-20(10-12-21)19-6-3-2-4-7-19/h2-12,15-17H,13-14H2,1H3
InChIKeyLFNAOADCURIURH-UHFFFAOYSA-N
XLogP8.52
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.64
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]ethyl]-4-(4-phenylphenyl)-1,3-thiazole?
The IUPAC name of 2-[2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]ethyl]-4-(4-phenylphenyl)-1,3-thiazole (CID 2331192) is 2-[2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]ethyl]-4-(4-phenylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]ethyl]-4-(4-phenylphenyl)-1,3-thiazole?
The canonical SMILES for 2-[2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]ethyl]-4-(4-phenylphenyl)-1,3-thiazole is Cc1nn(CCc2nc(-c3ccc(-c4ccccc4)cc3)cs2)c2nc(-c3cccs3)cc(C(F)(F)F)c12.
What is the InChIKey of 2-[2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]ethyl]-4-(4-phenylphenyl)-1,3-thiazole?
The InChIKey is LFNAOADCURIURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N4S2/c1-18-27-22(29(30,31)32)16-23(25-8-5-15-37-25)34-28(27)36(35-18)14-13-26-33-24(17-38-26)21-11-9-20(10-12-21)19-6-3-2-4-7-19/h2-12,15-17H,13-14H2,1H3.
What are the key properties of 2-[2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]ethyl]-4-(4-phenylphenyl)-1,3-thiazole?
2-[2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]ethyl]-4-(4-phenylphenyl)-1,3-thiazole has a molecular weight of 546.64 g/mol, XLogP of 8.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]ethyl]-4-(4-phenylphenyl)-1,3-thiazole is sourced from PubChem (CID 2331192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).