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

C25H22F2N6O — CID 169231022

IUPAC(1R)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]ethanol
SMILESC[C@@H](O)c1cc2c(-c3cn(CC(F)F)nc3-c3ccccc3)ncnc2cc1-c1cnn(C)c1
InChIInChI=1S/C25H22F2N6O/c1-15(34)18-8-20-22(9-19(18)17-10-30-32(2)11-17)28-14-29-25(20)21-12-33(13-23(26)27)31-24(21)16-6-4-3-5-7-16/h3-12,14-15,23,34H,13H2,1-2H3/t15-/m1/s1
InChIKeyRGVSCSFWTKZYDJ-OAHLLOKOSA-N
MW460.49 g/mol
LogP4.88
Rot. Bonds6

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

(1R)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]ethanol (PubChem CID 169231022) has the molecular formula C25H22F2N6O and a molecular weight of 460.49 g/mol. Its IUPAC name is (1R)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]ethanol
PubChem CID169231022
Molecular FormulaC25H22F2N6O
Molecular Weight460.49 g/mol
Exact Mass460.18
IUPAC Name(1R)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]ethanol
SMILESC[C@@H](O)c1cc2c(-c3cn(CC(F)F)nc3-c3ccccc3)ncnc2cc1-c1cnn(C)c1
InChIInChI=1S/C25H22F2N6O/c1-15(34)18-8-20-22(9-19(18)17-10-30-32(2)11-17)28-14-29-25(20)21-12-33(13-23(26)27)31-24(21)16-6-4-3-5-7-16/h3-12,14-15,23,34H,13H2,1-2H3/t15-/m1/s1
InChIKeyRGVSCSFWTKZYDJ-OAHLLOKOSA-N
XLogP4.88
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]ethanol?
The IUPAC name of (1R)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]ethanol (CID 169231022) is (1R)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]ethanol.
What is the SMILES notation for (1R)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]ethanol?
The canonical SMILES for (1R)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]ethanol is C[C@@H](O)c1cc2c(-c3cn(CC(F)F)nc3-c3ccccc3)ncnc2cc1-c1cnn(C)c1.
What is the InChIKey of (1R)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]ethanol?
The InChIKey is RGVSCSFWTKZYDJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H22F2N6O/c1-15(34)18-8-20-22(9-19(18)17-10-30-32(2)11-17)28-14-29-25(20)21-12-33(13-23(26)27)31-24(21)16-6-4-3-5-7-16/h3-12,14-15,23,34H,13H2,1-2H3/t15-/m1/s1.
What are the key properties of (1R)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]ethanol?
(1R)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]ethanol has a molecular weight of 460.49 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]ethanol is sourced from PubChem (CID 169231022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).