2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[2-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

C31H27F9N4O2 — CID 171779164

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[2-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESOc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(C#CCN2CCC3(CC2)CN(C2COC2)C3)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H27F9N4O2/c32-29(33,34)20-10-19(11-21(12-20)30(35,36)37)26-18(3-4-23(27(26)45)24-13-25(42-41-24)31(38,39)40)2-1-7-43-8-5-28(6-9-43)16-44(17-28)22-14-46-15-22/h3-4,10-13,22,45H,5-9,14-17H2,(H,41,42)
InChIKeyYVFAHYFLRQCXKY-UHFFFAOYSA-N
MW658.57 g/mol
LogP6.65
Rot. Bonds4

About 2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[2-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[2-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 171779164) has the molecular formula C31H27F9N4O2 and a molecular weight of 658.57 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[2-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[2-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
PubChem CID171779164
Molecular FormulaC31H27F9N4O2
Molecular Weight658.57 g/mol
Exact Mass658.20
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[2-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESOc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(C#CCN2CCC3(CC2)CN(C2COC2)C3)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H27F9N4O2/c32-29(33,34)20-10-19(11-21(12-20)30(35,36)37)26-18(3-4-23(27(26)45)24-13-25(42-41-24)31(38,39)40)2-1-7-43-8-5-28(6-9-43)16-44(17-28)22-14-46-15-22/h3-4,10-13,22,45H,5-9,14-17H2,(H,41,42)
InChIKeyYVFAHYFLRQCXKY-UHFFFAOYSA-N
XLogP6.65
TPSA64.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.57
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[2-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 171779145
2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 171779175
Myc-IN-3
CID 171779181
2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 171779184
2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 171779194
2-[3,5-bis(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 171779182

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[2-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[2-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 171779164) is 2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[2-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[2-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[2-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is Oc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(C#CCN2CCC3(CC2)CN(C2COC2)C3)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[2-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The InChIKey is YVFAHYFLRQCXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F9N4O2/c32-29(33,34)20-10-19(11-21(12-20)30(35,36)37)26-18(3-4-23(27(26)45)24-13-25(42-41-24)31(38,39)40)2-1-7-43-8-5-28(6-9-43)16-44(17-28)22-14-46-15-22/h3-4,10-13,22,45H,5-9,14-17H2,(H,41,42).
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[2-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[2-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 658.57 g/mol, XLogP of 6.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[2-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 171779164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).