1-[4-[1-(2,2-difluoroethyl)-3-(4-fluorophenyl)pyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol

C23H19F3N4O2 — CID 169230973

IUPAC1-[4-[1-(2,2-difluoroethyl)-3-(4-fluorophenyl)pyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol
SMILESCOc1cc2ncnc(-c3cn(CC(F)F)nc3-c3ccc(F)cc3)c2cc1C1(O)CC1
InChIInChI=1S/C23H19F3N4O2/c1-32-19-9-18-15(8-17(19)23(31)6-7-23)22(28-12-27-18)16-10-30(11-20(25)26)29-21(16)13-2-4-14(24)5-3-13/h2-5,8-10,12,20,31H,6-7,11H2,1H3
InChIKeySXHANNBWRVIPIR-UHFFFAOYSA-N
MW440.43 g/mol
LogP4.55
Rot. Bonds6

About 1-[4-[1-(2,2-difluoroethyl)-3-(4-fluorophenyl)pyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol

1-[4-[1-(2,2-difluoroethyl)-3-(4-fluorophenyl)pyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol (PubChem CID 169230973) has the molecular formula C23H19F3N4O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is 1-[4-[1-(2,2-difluoroethyl)-3-(4-fluorophenyl)pyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol.

Molecular Properties

Compound Name1-[4-[1-(2,2-difluoroethyl)-3-(4-fluorophenyl)pyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol
PubChem CID169230973
Molecular FormulaC23H19F3N4O2
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name1-[4-[1-(2,2-difluoroethyl)-3-(4-fluorophenyl)pyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol
SMILESCOc1cc2ncnc(-c3cn(CC(F)F)nc3-c3ccc(F)cc3)c2cc1C1(O)CC1
InChIInChI=1S/C23H19F3N4O2/c1-32-19-9-18-15(8-17(19)23(31)6-7-23)22(28-12-27-18)16-10-30(11-20(25)26)29-21(16)13-2-4-14(24)5-3-13/h2-5,8-10,12,20,31H,6-7,11H2,1H3
InChIKeySXHANNBWRVIPIR-UHFFFAOYSA-N
XLogP4.55
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2,2-difluoroethyl)-3-(4-fluorophenyl)pyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol?
The IUPAC name of 1-[4-[1-(2,2-difluoroethyl)-3-(4-fluorophenyl)pyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol (CID 169230973) is 1-[4-[1-(2,2-difluoroethyl)-3-(4-fluorophenyl)pyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol.
What is the SMILES notation for 1-[4-[1-(2,2-difluoroethyl)-3-(4-fluorophenyl)pyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol?
The canonical SMILES for 1-[4-[1-(2,2-difluoroethyl)-3-(4-fluorophenyl)pyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol is COc1cc2ncnc(-c3cn(CC(F)F)nc3-c3ccc(F)cc3)c2cc1C1(O)CC1.
What is the InChIKey of 1-[4-[1-(2,2-difluoroethyl)-3-(4-fluorophenyl)pyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol?
The InChIKey is SXHANNBWRVIPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2/c1-32-19-9-18-15(8-17(19)23(31)6-7-23)22(28-12-27-18)16-10-30(11-20(25)26)29-21(16)13-2-4-14(24)5-3-13/h2-5,8-10,12,20,31H,6-7,11H2,1H3.
What are the key properties of 1-[4-[1-(2,2-difluoroethyl)-3-(4-fluorophenyl)pyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol?
1-[4-[1-(2,2-difluoroethyl)-3-(4-fluorophenyl)pyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol has a molecular weight of 440.43 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2,2-difluoroethyl)-3-(4-fluorophenyl)pyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol is sourced from PubChem (CID 169230973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).