(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(trifluoromethyl)quinazolin-2-yl]methanol

C20H15F4N5O — CID 46892495

IUPAC(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(trifluoromethyl)quinazolin-2-yl]methanol
SMILESCc1cc(Nc2nc(C(O)c3ccc(F)cc3)nc3cc(C(F)(F)F)ccc23)n[nH]1
InChIInChI=1S/C20H15F4N5O/c1-10-8-16(29-28-10)26-18-14-7-4-12(20(22,23)24)9-15(14)25-19(27-18)17(30)11-2-5-13(21)6-3-11/h2-9,17,30H,1H3,(H2,25,26,27,28,29)
InChIKeyWCEUQWCODUDOPP-UHFFFAOYSA-N
MW417.37 g/mol
LogP4.64
Rot. Bonds4

About (4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(trifluoromethyl)quinazolin-2-yl]methanol

(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(trifluoromethyl)quinazolin-2-yl]methanol (PubChem CID 46892495) has the molecular formula C20H15F4N5O and a molecular weight of 417.37 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(trifluoromethyl)quinazolin-2-yl]methanol.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(trifluoromethyl)quinazolin-2-yl]methanol
PubChem CID46892495
Molecular FormulaC20H15F4N5O
Molecular Weight417.37 g/mol
Exact Mass417.12
IUPAC Name(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(trifluoromethyl)quinazolin-2-yl]methanol
SMILESCc1cc(Nc2nc(C(O)c3ccc(F)cc3)nc3cc(C(F)(F)F)ccc23)n[nH]1
InChIInChI=1S/C20H15F4N5O/c1-10-8-16(29-28-10)26-18-14-7-4-12(20(22,23)24)9-15(14)25-19(27-18)17(30)11-2-5-13(21)6-3-11/h2-9,17,30H,1H3,(H2,25,26,27,28,29)
InChIKeyWCEUQWCODUDOPP-UHFFFAOYSA-N
XLogP4.64
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(trifluoromethyl)quinazolin-2-yl]methanol?
The IUPAC name of (4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(trifluoromethyl)quinazolin-2-yl]methanol (CID 46892495) is (4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(trifluoromethyl)quinazolin-2-yl]methanol.
What is the SMILES notation for (4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(trifluoromethyl)quinazolin-2-yl]methanol?
The canonical SMILES for (4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(trifluoromethyl)quinazolin-2-yl]methanol is Cc1cc(Nc2nc(C(O)c3ccc(F)cc3)nc3cc(C(F)(F)F)ccc23)n[nH]1.
What is the InChIKey of (4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(trifluoromethyl)quinazolin-2-yl]methanol?
The InChIKey is WCEUQWCODUDOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N5O/c1-10-8-16(29-28-10)26-18-14-7-4-12(20(22,23)24)9-15(14)25-19(27-18)17(30)11-2-5-13(21)6-3-11/h2-9,17,30H,1H3,(H2,25,26,27,28,29).
What are the key properties of (4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(trifluoromethyl)quinazolin-2-yl]methanol?
(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(trifluoromethyl)quinazolin-2-yl]methanol has a molecular weight of 417.37 g/mol, XLogP of 4.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(trifluoromethyl)quinazolin-2-yl]methanol is sourced from PubChem (CID 46892495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).