(1S)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]ethanol

C25H24F2N4O3 — CID 169231337

IUPAC(1S)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]ethanol
SMILESC[C@H](O)c1cc2c(-c3cn(CC(F)F)nc3-c3ccccc3)ncnc2cc1O[C@H]1CCOC1
InChIInChI=1S/C25H24F2N4O3/c1-15(32)18-9-19-21(10-22(18)34-17-7-8-33-13-17)28-14-29-25(19)20-11-31(12-23(26)27)30-24(20)16-5-3-2-4-6-16/h2-6,9-11,14-15,17,23,32H,7-8,12-13H2,1H3/t15-,17-/m0/s1
InChIKeyXXWJKAJPGXFDFU-RDJZCZTQSA-N
MW466.49 g/mol
LogP4.65
Rot. Bonds7

About (1S)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]ethanol

(1S)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]ethanol (PubChem CID 169231337) has the molecular formula C25H24F2N4O3 and a molecular weight of 466.49 g/mol. Its IUPAC name is (1S)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]ethanol
PubChem CID169231337
Molecular FormulaC25H24F2N4O3
Molecular Weight466.49 g/mol
Exact Mass466.18
IUPAC Name(1S)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]ethanol
SMILESC[C@H](O)c1cc2c(-c3cn(CC(F)F)nc3-c3ccccc3)ncnc2cc1O[C@H]1CCOC1
InChIInChI=1S/C25H24F2N4O3/c1-15(32)18-9-19-21(10-22(18)34-17-7-8-33-13-17)28-14-29-25(19)20-11-31(12-23(26)27)30-24(20)16-5-3-2-4-6-16/h2-6,9-11,14-15,17,23,32H,7-8,12-13H2,1H3/t15-,17-/m0/s1
InChIKeyXXWJKAJPGXFDFU-RDJZCZTQSA-N
XLogP4.65
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]ethanol?
The IUPAC name of (1S)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]ethanol (CID 169231337) is (1S)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]ethanol.
What is the SMILES notation for (1S)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]ethanol?
The canonical SMILES for (1S)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]ethanol is C[C@H](O)c1cc2c(-c3cn(CC(F)F)nc3-c3ccccc3)ncnc2cc1O[C@H]1CCOC1.
What is the InChIKey of (1S)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]ethanol?
The InChIKey is XXWJKAJPGXFDFU-RDJZCZTQSA-N. The full InChI is InChI=1S/C25H24F2N4O3/c1-15(32)18-9-19-21(10-22(18)34-17-7-8-33-13-17)28-14-29-25(19)20-11-31(12-23(26)27)30-24(20)16-5-3-2-4-6-16/h2-6,9-11,14-15,17,23,32H,7-8,12-13H2,1H3/t15-,17-/m0/s1.
What are the key properties of (1S)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]ethanol?
(1S)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]ethanol has a molecular weight of 466.49 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]ethanol is sourced from PubChem (CID 169231337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).