[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]methanol

C24H20F2N6O — CID 169231574

IUPAC[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]methanol
SMILESCn1cc(-c2cc3ncnc(-c4cn(CC(F)F)nc4-c4ccccc4)c3cc2CO)cn1
InChIInChI=1S/C24H20F2N6O/c1-31-10-17(9-29-31)18-8-21-19(7-16(18)13-33)24(28-14-27-21)20-11-32(12-22(25)26)30-23(20)15-5-3-2-4-6-15/h2-11,14,22,33H,12-13H2,1H3
InChIKeySCSCOMYMYHOLGG-UHFFFAOYSA-N
MW446.46 g/mol
LogP4.32
Rot. Bonds6

About [4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]methanol

[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]methanol (PubChem CID 169231574) has the molecular formula C24H20F2N6O and a molecular weight of 446.46 g/mol. Its IUPAC name is [4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]methanol.

Molecular Properties

Compound Name[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]methanol
PubChem CID169231574
Molecular FormulaC24H20F2N6O
Molecular Weight446.46 g/mol
Exact Mass446.17
IUPAC Name[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]methanol
SMILESCn1cc(-c2cc3ncnc(-c4cn(CC(F)F)nc4-c4ccccc4)c3cc2CO)cn1
InChIInChI=1S/C24H20F2N6O/c1-31-10-17(9-29-31)18-8-21-19(7-16(18)13-33)24(28-14-27-21)20-11-32(12-22(25)26)30-23(20)15-5-3-2-4-6-15/h2-11,14,22,33H,12-13H2,1H3
InChIKeySCSCOMYMYHOLGG-UHFFFAOYSA-N
XLogP4.32
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]methanol?
The IUPAC name of [4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]methanol (CID 169231574) is [4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]methanol.
What is the SMILES notation for [4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]methanol?
The canonical SMILES for [4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]methanol is Cn1cc(-c2cc3ncnc(-c4cn(CC(F)F)nc4-c4ccccc4)c3cc2CO)cn1.
What is the InChIKey of [4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]methanol?
The InChIKey is SCSCOMYMYHOLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N6O/c1-31-10-17(9-29-31)18-8-21-19(7-16(18)13-33)24(28-14-27-21)20-11-32(12-22(25)26)30-23(20)15-5-3-2-4-6-15/h2-11,14,22,33H,12-13H2,1H3.
What are the key properties of [4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]methanol?
[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]methanol has a molecular weight of 446.46 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]methanol is sourced from PubChem (CID 169231574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).