4-[3-[2-[(2-chloro-4-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]quinazoline

C29H17ClF4N4O — CID 67021253

IUPAC4-[3-[2-[(2-chloro-4-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]quinazoline
SMILESFc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2cccc(Oc3ncnc4ccccc34)c2)c(Cl)c1
InChIInChI=1S/C29H17ClF4N4O/c30-24-14-19(31)12-11-18(24)15-38-27(22-8-4-9-23(26(22)37-38)29(32,33)34)17-5-3-6-20(13-17)39-28-21-7-1-2-10-25(21)35-16-36-28/h1-14,16H,15H2
InChIKeyDAVKYGQCOHISSJ-UHFFFAOYSA-N
MW548.93 g/mol
LogP8.30
Rot. Bonds5

About 4-[3-[2-[(2-chloro-4-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]quinazoline

4-[3-[2-[(2-chloro-4-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]quinazoline (PubChem CID 67021253) has the molecular formula C29H17ClF4N4O and a molecular weight of 548.93 g/mol. Its IUPAC name is 4-[3-[2-[(2-chloro-4-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]quinazoline.

Molecular Properties

Compound Name4-[3-[2-[(2-chloro-4-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]quinazoline
PubChem CID67021253
Molecular FormulaC29H17ClF4N4O
Molecular Weight548.93 g/mol
Exact Mass548.10
IUPAC Name4-[3-[2-[(2-chloro-4-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]quinazoline
SMILESFc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2cccc(Oc3ncnc4ccccc34)c2)c(Cl)c1
InChIInChI=1S/C29H17ClF4N4O/c30-24-14-19(31)12-11-18(24)15-38-27(22-8-4-9-23(26(22)37-38)29(32,33)34)17-5-3-6-20(13-17)39-28-21-7-1-2-10-25(21)35-16-36-28/h1-14,16H,15H2
InChIKeyDAVKYGQCOHISSJ-UHFFFAOYSA-N
XLogP8.30
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.93
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(2-chloro-4-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]quinazoline?
The IUPAC name of 4-[3-[2-[(2-chloro-4-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]quinazoline (CID 67021253) is 4-[3-[2-[(2-chloro-4-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]quinazoline.
What is the SMILES notation for 4-[3-[2-[(2-chloro-4-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]quinazoline?
The canonical SMILES for 4-[3-[2-[(2-chloro-4-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]quinazoline is Fc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2cccc(Oc3ncnc4ccccc34)c2)c(Cl)c1.
What is the InChIKey of 4-[3-[2-[(2-chloro-4-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]quinazoline?
The InChIKey is DAVKYGQCOHISSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17ClF4N4O/c30-24-14-19(31)12-11-18(24)15-38-27(22-8-4-9-23(26(22)37-38)29(32,33)34)17-5-3-6-20(13-17)39-28-21-7-1-2-10-25(21)35-16-36-28/h1-14,16H,15H2.
What are the key properties of 4-[3-[2-[(2-chloro-4-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]quinazoline?
4-[3-[2-[(2-chloro-4-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]quinazoline has a molecular weight of 548.93 g/mol, XLogP of 8.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(2-chloro-4-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]quinazoline is sourced from PubChem (CID 67021253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).