1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol

C22H17F6N3O — CID 72699624

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol
SMILESCc1cc(-c2ccc3c(ccn3Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c2)n[nH]1
InChIInChI=1S/C22H17F6N3O/c1-13-10-18(30-29-13)15-4-7-19-16(11-15)8-9-31(19)12-14-2-5-17(6-3-14)20(32,21(23,24)25)22(26,27)28/h2-11,32H,12H2,1H3,(H,29,30)
InChIKeyVBTRYSCCHHKHQO-UHFFFAOYSA-N
MW453.39 g/mol
LogP5.70
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol (PubChem CID 72699624) has the molecular formula C22H17F6N3O and a molecular weight of 453.39 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol
PubChem CID72699624
Molecular FormulaC22H17F6N3O
Molecular Weight453.39 g/mol
Exact Mass453.13
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol
SMILESCc1cc(-c2ccc3c(ccn3Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c2)n[nH]1
InChIInChI=1S/C22H17F6N3O/c1-13-10-18(30-29-13)15-4-7-19-16(11-15)8-9-31(19)12-14-2-5-17(6-3-14)20(32,21(23,24)25)22(26,27)28/h2-11,32H,12H2,1H3,(H,29,30)
InChIKeyVBTRYSCCHHKHQO-UHFFFAOYSA-N
XLogP5.70
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.39
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-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 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol (CID 72699624) is 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol is Cc1cc(-c2ccc3c(ccn3Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c2)n[nH]1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol?
The InChIKey is VBTRYSCCHHKHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6N3O/c1-13-10-18(30-29-13)15-4-7-19-16(11-15)8-9-31(19)12-14-2-5-17(6-3-14)20(32,21(23,24)25)22(26,27)28/h2-11,32H,12H2,1H3,(H,29,30).
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol has a molecular weight of 453.39 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol is sourced from PubChem (CID 72699624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).