2-[4-[4,6-dihydroxy-4-(trifluoromethyl)-2,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile

C16H17F3N6O2S — CID 154468786

IUPAC2-[4-[4,6-dihydroxy-4-(trifluoromethyl)-2,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(O)N4)CC2)s1
InChIInChI=1S/C16H17F3N6O2S/c17-16(18,19)15(27)5-10(26)22-13-11(15)12(23-24-13)8-1-3-25(4-2-8)14-21-7-9(6-20)28-14/h7-8,10,26-27H,1-5H2,(H2,22,23,24)
InChIKeyOBBJULVPJOBQRX-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.01
Rot. Bonds2

About 2-[4-[4,6-dihydroxy-4-(trifluoromethyl)-2,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile

2-[4-[4,6-dihydroxy-4-(trifluoromethyl)-2,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile (PubChem CID 154468786) has the molecular formula C16H17F3N6O2S and a molecular weight of 414.41 g/mol. Its IUPAC name is 2-[4-[4,6-dihydroxy-4-(trifluoromethyl)-2,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-[4,6-dihydroxy-4-(trifluoromethyl)-2,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile
PubChem CID154468786
Molecular FormulaC16H17F3N6O2S
Molecular Weight414.41 g/mol
Exact Mass414.11
IUPAC Name2-[4-[4,6-dihydroxy-4-(trifluoromethyl)-2,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(O)N4)CC2)s1
InChIInChI=1S/C16H17F3N6O2S/c17-16(18,19)15(27)5-10(26)22-13-11(15)12(23-24-13)8-1-3-25(4-2-8)14-21-7-9(6-20)28-14/h7-8,10,26-27H,1-5H2,(H2,22,23,24)
InChIKeyOBBJULVPJOBQRX-UHFFFAOYSA-N
XLogP2.01
TPSA121.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[4-[4,6-dihydroxy-4-(trifluoromethyl)-2,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,6-dihydroxy-4-(trifluoromethyl)-2,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[4-[4,6-dihydroxy-4-(trifluoromethyl)-2,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile (CID 154468786) is 2-[4-[4,6-dihydroxy-4-(trifluoromethyl)-2,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[4-[4,6-dihydroxy-4-(trifluoromethyl)-2,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[4-[4,6-dihydroxy-4-(trifluoromethyl)-2,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile is N#Cc1cnc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(O)N4)CC2)s1.
What is the InChIKey of 2-[4-[4,6-dihydroxy-4-(trifluoromethyl)-2,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile?
The InChIKey is OBBJULVPJOBQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6O2S/c17-16(18,19)15(27)5-10(26)22-13-11(15)12(23-24-13)8-1-3-25(4-2-8)14-21-7-9(6-20)28-14/h7-8,10,26-27H,1-5H2,(H2,22,23,24).
What are the key properties of 2-[4-[4,6-dihydroxy-4-(trifluoromethyl)-2,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile?
2-[4-[4,6-dihydroxy-4-(trifluoromethyl)-2,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile has a molecular weight of 414.41 g/mol, XLogP of 2.01, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,6-dihydroxy-4-(trifluoromethyl)-2,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 154468786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).