N-(1H-indazol-3-yl)-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-amine

C22H14F3N5O — CID 59213016

IUPACN-(1H-indazol-3-yl)-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-amine
SMILESFC(F)(F)Oc1ccccc1-c1nc(Nc2n[nH]c3ccccc23)c2ccccc2n1
InChIInChI=1S/C22H14F3N5O/c23-22(24,25)31-18-12-6-3-9-15(18)20-26-16-10-4-1-7-13(16)19(27-20)28-21-14-8-2-5-11-17(14)29-30-21/h1-12H,(H2,26,27,28,29,30)
InChIKeyOGVJBTXGCIBHOL-UHFFFAOYSA-N
MW421.38 g/mol
LogP5.82
Rot. Bonds4

About N-(1H-indazol-3-yl)-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-amine

N-(1H-indazol-3-yl)-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-amine (PubChem CID 59213016) has the molecular formula C22H14F3N5O and a molecular weight of 421.38 g/mol. Its IUPAC name is N-(1H-indazol-3-yl)-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(1H-indazol-3-yl)-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-amine
PubChem CID59213016
Molecular FormulaC22H14F3N5O
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC NameN-(1H-indazol-3-yl)-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-amine
SMILESFC(F)(F)Oc1ccccc1-c1nc(Nc2n[nH]c3ccccc23)c2ccccc2n1
InChIInChI=1S/C22H14F3N5O/c23-22(24,25)31-18-12-6-3-9-15(18)20-26-16-10-4-1-7-13(16)19(27-20)28-21-14-8-2-5-11-17(14)29-30-21/h1-12H,(H2,26,27,28,29,30)
InChIKeyOGVJBTXGCIBHOL-UHFFFAOYSA-N
XLogP5.82
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.38
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1H-indazol-3-yl)-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-amine?
The IUPAC name of N-(1H-indazol-3-yl)-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-amine (CID 59213016) is N-(1H-indazol-3-yl)-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-amine.
What is the SMILES notation for N-(1H-indazol-3-yl)-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-amine?
The canonical SMILES for N-(1H-indazol-3-yl)-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-amine is FC(F)(F)Oc1ccccc1-c1nc(Nc2n[nH]c3ccccc23)c2ccccc2n1.
What is the InChIKey of N-(1H-indazol-3-yl)-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-amine?
The InChIKey is OGVJBTXGCIBHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N5O/c23-22(24,25)31-18-12-6-3-9-15(18)20-26-16-10-4-1-7-13(16)19(27-20)28-21-14-8-2-5-11-17(14)29-30-21/h1-12H,(H2,26,27,28,29,30).
What are the key properties of N-(1H-indazol-3-yl)-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-amine?
N-(1H-indazol-3-yl)-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-amine has a molecular weight of 421.38 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indazol-3-yl)-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-amine is sourced from PubChem (CID 59213016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).