2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyrimidin-5-ylindazol-5-yl)ethanol

C22H16F3N5O — CID 24960555

IUPAC2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyrimidin-5-ylindazol-5-yl)ethanol
SMILESCn1cc(C(O)(c2ccc3c(cnn3-c3cncnc3)c2)C(F)(F)F)c2ccccc21
InChIInChI=1S/C22H16F3N5O/c1-29-12-18(17-4-2-3-5-20(17)29)21(31,22(23,24)25)15-6-7-19-14(8-15)9-28-30(19)16-10-26-13-27-11-16/h2-13,31H,1H3
InChIKeyGKUKHNDTUCWAFL-UHFFFAOYSA-N
MW423.40 g/mol
LogP4.11
Rot. Bonds3

About 2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyrimidin-5-ylindazol-5-yl)ethanol

2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyrimidin-5-ylindazol-5-yl)ethanol (PubChem CID 24960555) has the molecular formula C22H16F3N5O and a molecular weight of 423.40 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyrimidin-5-ylindazol-5-yl)ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyrimidin-5-ylindazol-5-yl)ethanol
PubChem CID24960555
Molecular FormulaC22H16F3N5O
Molecular Weight423.40 g/mol
Exact Mass423.13
IUPAC Name2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyrimidin-5-ylindazol-5-yl)ethanol
SMILESCn1cc(C(O)(c2ccc3c(cnn3-c3cncnc3)c2)C(F)(F)F)c2ccccc21
InChIInChI=1S/C22H16F3N5O/c1-29-12-18(17-4-2-3-5-20(17)29)21(31,22(23,24)25)15-6-7-19-14(8-15)9-28-30(19)16-10-26-13-27-11-16/h2-13,31H,1H3
InChIKeyGKUKHNDTUCWAFL-UHFFFAOYSA-N
XLogP4.11
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyrimidin-5-ylindazol-5-yl)ethanol?
The IUPAC name of 2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyrimidin-5-ylindazol-5-yl)ethanol (CID 24960555) is 2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyrimidin-5-ylindazol-5-yl)ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyrimidin-5-ylindazol-5-yl)ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyrimidin-5-ylindazol-5-yl)ethanol is Cn1cc(C(O)(c2ccc3c(cnn3-c3cncnc3)c2)C(F)(F)F)c2ccccc21.
What is the InChIKey of 2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyrimidin-5-ylindazol-5-yl)ethanol?
The InChIKey is GKUKHNDTUCWAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O/c1-29-12-18(17-4-2-3-5-20(17)29)21(31,22(23,24)25)15-6-7-19-14(8-15)9-28-30(19)16-10-26-13-27-11-16/h2-13,31H,1H3.
What are the key properties of 2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyrimidin-5-ylindazol-5-yl)ethanol?
2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyrimidin-5-ylindazol-5-yl)ethanol has a molecular weight of 423.40 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyrimidin-5-ylindazol-5-yl)ethanol is sourced from PubChem (CID 24960555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).