(1R)-4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol

C19H16F3N3OS — CID 172542351

IUPAC(1R)-4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol
SMILESCn1cc2cc(-c3ccc4cc([C@H](O)CCC(F)(F)F)sc4c3)cnc2n1
InChIInChI=1S/C19H16F3N3OS/c1-25-10-14-6-13(9-23-18(14)24-25)11-2-3-12-8-17(27-16(12)7-11)15(26)4-5-19(20,21)22/h2-3,6-10,15,26H,4-5H2,1H3/t15-/m1/s1
InChIKeyBWCBOKAYGYUFME-OAHLLOKOSA-N
MW391.42 g/mol
LogP5.23
Rot. Bonds4

About (1R)-4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol

(1R)-4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol (PubChem CID 172542351) has the molecular formula C19H16F3N3OS and a molecular weight of 391.42 g/mol. Its IUPAC name is (1R)-4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol.

Molecular Properties

Compound Name(1R)-4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol
PubChem CID172542351
Molecular FormulaC19H16F3N3OS
Molecular Weight391.42 g/mol
Exact Mass391.10
IUPAC Name(1R)-4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol
SMILESCn1cc2cc(-c3ccc4cc([C@H](O)CCC(F)(F)F)sc4c3)cnc2n1
InChIInChI=1S/C19H16F3N3OS/c1-25-10-14-6-13(9-23-18(14)24-25)11-2-3-12-8-17(27-16(12)7-11)15(26)4-5-19(20,21)22/h2-3,6-10,15,26H,4-5H2,1H3/t15-/m1/s1
InChIKeyBWCBOKAYGYUFME-OAHLLOKOSA-N
XLogP5.23
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.42
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R)-4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol 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 (1R)-4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol?
The IUPAC name of (1R)-4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol (CID 172542351) is (1R)-4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol.
What is the SMILES notation for (1R)-4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol?
The canonical SMILES for (1R)-4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol is Cn1cc2cc(-c3ccc4cc([C@H](O)CCC(F)(F)F)sc4c3)cnc2n1.
What is the InChIKey of (1R)-4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol?
The InChIKey is BWCBOKAYGYUFME-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H16F3N3OS/c1-25-10-14-6-13(9-23-18(14)24-25)11-2-3-12-8-17(27-16(12)7-11)15(26)4-5-19(20,21)22/h2-3,6-10,15,26H,4-5H2,1H3/t15-/m1/s1.
What are the key properties of (1R)-4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol?
(1R)-4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol has a molecular weight of 391.42 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol is sourced from PubChem (CID 172542351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).