4-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]oxan-4-ol

C25H24F2N4O3 — CID 169231517

IUPAC4-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]oxan-4-ol
SMILESCOc1cc2ncnc(-c3cn(CC(F)F)nc3-c3ccccc3)c2cc1C1(O)CCOCC1
InChIInChI=1S/C25H24F2N4O3/c1-33-21-12-20-17(11-19(21)25(32)7-9-34-10-8-25)24(29-15-28-20)18-13-31(14-22(26)27)30-23(18)16-5-3-2-4-6-16/h2-6,11-13,15,22,32H,7-10,14H2,1H3
InChIKeyWZFRLPUVYJWXAV-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.43
Rot. Bonds6

About 4-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]oxan-4-ol

4-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]oxan-4-ol (PubChem CID 169231517) has the molecular formula C25H24F2N4O3 and a molecular weight of 466.49 g/mol. Its IUPAC name is 4-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]oxan-4-ol.

Molecular Properties

Compound Name4-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]oxan-4-ol
PubChem CID169231517
Molecular FormulaC25H24F2N4O3
Molecular Weight466.49 g/mol
Exact Mass466.18
IUPAC Name4-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]oxan-4-ol
SMILESCOc1cc2ncnc(-c3cn(CC(F)F)nc3-c3ccccc3)c2cc1C1(O)CCOCC1
InChIInChI=1S/C25H24F2N4O3/c1-33-21-12-20-17(11-19(21)25(32)7-9-34-10-8-25)24(29-15-28-20)18-13-31(14-22(26)27)30-23(18)16-5-3-2-4-6-16/h2-6,11-13,15,22,32H,7-10,14H2,1H3
InChIKeyWZFRLPUVYJWXAV-UHFFFAOYSA-N
XLogP4.43
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]oxan-4-ol?
The IUPAC name of 4-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]oxan-4-ol (CID 169231517) is 4-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]oxan-4-ol.
What is the SMILES notation for 4-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]oxan-4-ol?
The canonical SMILES for 4-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]oxan-4-ol is COc1cc2ncnc(-c3cn(CC(F)F)nc3-c3ccccc3)c2cc1C1(O)CCOCC1.
What is the InChIKey of 4-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]oxan-4-ol?
The InChIKey is WZFRLPUVYJWXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O3/c1-33-21-12-20-17(11-19(21)25(32)7-9-34-10-8-25)24(29-15-28-20)18-13-31(14-22(26)27)30-23(18)16-5-3-2-4-6-16/h2-6,11-13,15,22,32H,7-10,14H2,1H3.
What are the key properties of 4-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]oxan-4-ol?
4-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]oxan-4-ol has a molecular weight of 466.49 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]oxan-4-ol is sourced from PubChem (CID 169231517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).