N-(5-fluoro-1H-indazol-3-yl)-8-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

C29H19F4N5O — CID 59213657

IUPACN-(5-fluoro-1H-indazol-3-yl)-8-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESFc1ccc2[nH]nc(Nc3nc(-c4ccccc4C(F)(F)F)nc4c(OCc5ccccc5)cccc34)c2c1
InChIInChI=1S/C29H19F4N5O/c30-18-13-14-23-21(15-18)28(38-37-23)36-27-20-10-6-12-24(39-16-17-7-2-1-3-8-17)25(20)34-26(35-27)19-9-4-5-11-22(19)29(31,32)33/h1-15H,16H2,(H2,34,35,36,37,38)
InChIKeyWKWUZPHYFOEOID-UHFFFAOYSA-N
MW529.50 g/mol
LogP7.65
Rot. Bonds6

About N-(5-fluoro-1H-indazol-3-yl)-8-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

N-(5-fluoro-1H-indazol-3-yl)-8-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (PubChem CID 59213657) has the molecular formula C29H19F4N5O and a molecular weight of 529.50 g/mol. Its IUPAC name is N-(5-fluoro-1H-indazol-3-yl)-8-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(5-fluoro-1H-indazol-3-yl)-8-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
PubChem CID59213657
Molecular FormulaC29H19F4N5O
Molecular Weight529.50 g/mol
Exact Mass529.15
IUPAC NameN-(5-fluoro-1H-indazol-3-yl)-8-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESFc1ccc2[nH]nc(Nc3nc(-c4ccccc4C(F)(F)F)nc4c(OCc5ccccc5)cccc34)c2c1
InChIInChI=1S/C29H19F4N5O/c30-18-13-14-23-21(15-18)28(38-37-23)36-27-20-10-6-12-24(39-16-17-7-2-1-3-8-17)25(20)34-26(35-27)19-9-4-5-11-22(19)29(31,32)33/h1-15H,16H2,(H2,34,35,36,37,38)
InChIKeyWKWUZPHYFOEOID-UHFFFAOYSA-N
XLogP7.65
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.50
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1H-indazol-3-yl)-8-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The IUPAC name of N-(5-fluoro-1H-indazol-3-yl)-8-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (CID 59213657) is N-(5-fluoro-1H-indazol-3-yl)-8-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine.
What is the SMILES notation for N-(5-fluoro-1H-indazol-3-yl)-8-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The canonical SMILES for N-(5-fluoro-1H-indazol-3-yl)-8-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine is Fc1ccc2[nH]nc(Nc3nc(-c4ccccc4C(F)(F)F)nc4c(OCc5ccccc5)cccc34)c2c1.
What is the InChIKey of N-(5-fluoro-1H-indazol-3-yl)-8-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The InChIKey is WKWUZPHYFOEOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F4N5O/c30-18-13-14-23-21(15-18)28(38-37-23)36-27-20-10-6-12-24(39-16-17-7-2-1-3-8-17)25(20)34-26(35-27)19-9-4-5-11-22(19)29(31,32)33/h1-15H,16H2,(H2,34,35,36,37,38).
What are the key properties of N-(5-fluoro-1H-indazol-3-yl)-8-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
N-(5-fluoro-1H-indazol-3-yl)-8-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine has a molecular weight of 529.50 g/mol, XLogP of 7.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1H-indazol-3-yl)-8-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 59213657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).