1,1,1-trifluoro-3-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]propan-2-ol

C25H26F3N7O — CID 72944227

IUPAC1,1,1-trifluoro-3-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]propan-2-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCN(CC(O)C(F)(F)F)CC5)c4)cn3)c2)cn1
InChIInChI=1S/C25H26F3N7O/c1-33-14-20(12-31-33)17-3-2-4-18(9-17)24-29-10-19(11-30-24)21-13-32-35(15-21)22-5-7-34(8-6-22)16-23(36)25(26,27)28/h2-4,9-15,22-23,36H,5-8,16H2,1H3
InChIKeyHQFLXNIIMGDWFT-UHFFFAOYSA-N
MW497.53 g/mol
LogP3.97
Rot. Bonds6

About 1,1,1-trifluoro-3-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]propan-2-ol

1,1,1-trifluoro-3-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]propan-2-ol (PubChem CID 72944227) has the molecular formula C25H26F3N7O and a molecular weight of 497.53 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]propan-2-ol
PubChem CID72944227
Molecular FormulaC25H26F3N7O
Molecular Weight497.53 g/mol
Exact Mass497.22
IUPAC Name1,1,1-trifluoro-3-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]propan-2-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCN(CC(O)C(F)(F)F)CC5)c4)cn3)c2)cn1
InChIInChI=1S/C25H26F3N7O/c1-33-14-20(12-31-33)17-3-2-4-18(9-17)24-29-10-19(11-30-24)21-13-32-35(15-21)22-5-7-34(8-6-22)16-23(36)25(26,27)28/h2-4,9-15,22-23,36H,5-8,16H2,1H3
InChIKeyHQFLXNIIMGDWFT-UHFFFAOYSA-N
XLogP3.97
TPSA84.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1,1,1-trifluoro-3-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]propan-2-ol (CID 72944227) is 1,1,1-trifluoro-3-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]propan-2-ol is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCN(CC(O)C(F)(F)F)CC5)c4)cn3)c2)cn1.
What is the InChIKey of 1,1,1-trifluoro-3-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]propan-2-ol?
The InChIKey is HQFLXNIIMGDWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O/c1-33-14-20(12-31-33)17-3-2-4-18(9-17)24-29-10-19(11-30-24)21-13-32-35(15-21)22-5-7-34(8-6-22)16-23(36)25(26,27)28/h2-4,9-15,22-23,36H,5-8,16H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]propan-2-ol?
1,1,1-trifluoro-3-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]propan-2-ol has a molecular weight of 497.53 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 72944227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).