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

C23H15F4N5O — CID 11990697

IUPACN-(5-fluoro-1H-indazol-3-yl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESCOc1cccc2c(Nc3n[nH]c4ccc(F)cc34)nc(-c3ccccc3C(F)(F)F)nc12
InChIInChI=1S/C23H15F4N5O/c1-33-18-8-4-6-14-19(18)28-20(13-5-2-3-7-16(13)23(25,26)27)29-21(14)30-22-15-11-12(24)9-10-17(15)31-32-22/h2-11H,1H3,(H2,28,29,30,31,32)
InChIKeyFSCSHTPXPOICSP-UHFFFAOYSA-N
MW453.40 g/mol
LogP6.08
Rot. Bonds4

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

N-(5-fluoro-1H-indazol-3-yl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (PubChem CID 11990697) has the molecular formula C23H15F4N5O and a molecular weight of 453.40 g/mol. Its IUPAC name is N-(5-fluoro-1H-indazol-3-yl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(5-fluoro-1H-indazol-3-yl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
PubChem CID11990697
Molecular FormulaC23H15F4N5O
Molecular Weight453.40 g/mol
Exact Mass453.12
IUPAC NameN-(5-fluoro-1H-indazol-3-yl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESCOc1cccc2c(Nc3n[nH]c4ccc(F)cc34)nc(-c3ccccc3C(F)(F)F)nc12
InChIInChI=1S/C23H15F4N5O/c1-33-18-8-4-6-14-19(18)28-20(13-5-2-3-7-16(13)23(25,26)27)29-21(14)30-22-15-11-12(24)9-10-17(15)31-32-22/h2-11H,1H3,(H2,28,29,30,31,32)
InChIKeyFSCSHTPXPOICSP-UHFFFAOYSA-N
XLogP6.08
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.40
LogP ≤ 56.08
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-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The IUPAC name of N-(5-fluoro-1H-indazol-3-yl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (CID 11990697) is N-(5-fluoro-1H-indazol-3-yl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine.
What is the SMILES notation for N-(5-fluoro-1H-indazol-3-yl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The canonical SMILES for N-(5-fluoro-1H-indazol-3-yl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine is COc1cccc2c(Nc3n[nH]c4ccc(F)cc34)nc(-c3ccccc3C(F)(F)F)nc12.
What is the InChIKey of N-(5-fluoro-1H-indazol-3-yl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The InChIKey is FSCSHTPXPOICSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F4N5O/c1-33-18-8-4-6-14-19(18)28-20(13-5-2-3-7-16(13)23(25,26)27)29-21(14)30-22-15-11-12(24)9-10-17(15)31-32-22/h2-11H,1H3,(H2,28,29,30,31,32).
What are the key properties of N-(5-fluoro-1H-indazol-3-yl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
N-(5-fluoro-1H-indazol-3-yl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine has a molecular weight of 453.40 g/mol, XLogP of 6.08, 4 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-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 11990697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).