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

C22H20F2N4O2 — CID 169231540

IUPAC(1S)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]ethanol
SMILESCOc1cc2ncnc(-c3cn(CC(F)F)nc3-c3ccccc3)c2cc1[C@H](C)O
InChIInChI=1S/C22H20F2N4O2/c1-13(29)15-8-16-18(9-19(15)30-2)25-12-26-22(16)17-10-28(11-20(23)24)27-21(17)14-6-4-3-5-7-14/h3-10,12-13,20,29H,11H2,1-2H3/t13-/m0/s1
InChIKeyFVEPFMGXNNFKHQ-ZDUSSCGKSA-N
MW410.42 g/mol
LogP4.49
Rot. Bonds6

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

(1S)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]ethanol (PubChem CID 169231540) has the molecular formula C22H20F2N4O2 and a molecular weight of 410.42 g/mol. Its IUPAC name is (1S)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]ethanol
PubChem CID169231540
Molecular FormulaC22H20F2N4O2
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC Name(1S)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]ethanol
SMILESCOc1cc2ncnc(-c3cn(CC(F)F)nc3-c3ccccc3)c2cc1[C@H](C)O
InChIInChI=1S/C22H20F2N4O2/c1-13(29)15-8-16-18(9-19(15)30-2)25-12-26-22(16)17-10-28(11-20(23)24)27-21(17)14-6-4-3-5-7-14/h3-10,12-13,20,29H,11H2,1-2H3/t13-/m0/s1
InChIKeyFVEPFMGXNNFKHQ-ZDUSSCGKSA-N
XLogP4.49
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-methoxyquinazolin-6-yl]ethanol?
The IUPAC name of (1S)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]ethanol (CID 169231540) is (1S)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]ethanol.
What is the SMILES notation for (1S)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]ethanol?
The canonical SMILES for (1S)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]ethanol is COc1cc2ncnc(-c3cn(CC(F)F)nc3-c3ccccc3)c2cc1[C@H](C)O.
What is the InChIKey of (1S)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]ethanol?
The InChIKey is FVEPFMGXNNFKHQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20F2N4O2/c1-13(29)15-8-16-18(9-19(15)30-2)25-12-26-22(16)17-10-28(11-20(23)24)27-21(17)14-6-4-3-5-7-14/h3-10,12-13,20,29H,11H2,1-2H3/t13-/m0/s1.
What are the key properties of (1S)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]ethanol?
(1S)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]ethanol has a molecular weight of 410.42 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]ethanol is sourced from PubChem (CID 169231540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).