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

C26H17F3N6 — CID 10162277

IUPACN-(4-pyrrol-1-yl-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccccc1-c1nc(Nc2n[nH]c3cccc(-n4cccc4)c23)c2ccccc2n1
InChIInChI=1S/C26H17F3N6/c27-26(28,29)18-10-3-1-8-16(18)23-30-19-11-4-2-9-17(19)24(31-23)32-25-22-20(33-34-25)12-7-13-21(22)35-14-5-6-15-35/h1-15H,(H2,30,31,32,33,34)
InChIKeyUTVLBKOSLQXFEF-UHFFFAOYSA-N
MW470.46 g/mol
LogP6.73
Rot. Bonds4

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

N-(4-pyrrol-1-yl-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (PubChem CID 10162277) has the molecular formula C26H17F3N6 and a molecular weight of 470.46 g/mol. Its IUPAC name is N-(4-pyrrol-1-yl-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(4-pyrrol-1-yl-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
PubChem CID10162277
Molecular FormulaC26H17F3N6
Molecular Weight470.46 g/mol
Exact Mass470.15
IUPAC NameN-(4-pyrrol-1-yl-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccccc1-c1nc(Nc2n[nH]c3cccc(-n4cccc4)c23)c2ccccc2n1
InChIInChI=1S/C26H17F3N6/c27-26(28,29)18-10-3-1-8-16(18)23-30-19-11-4-2-9-17(19)24(31-23)32-25-22-20(33-34-25)12-7-13-21(22)35-14-5-6-15-35/h1-15H,(H2,30,31,32,33,34)
InChIKeyUTVLBKOSLQXFEF-UHFFFAOYSA-N
XLogP6.73
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.46
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-pyrrol-1-yl-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The IUPAC name of N-(4-pyrrol-1-yl-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (CID 10162277) is N-(4-pyrrol-1-yl-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine.
What is the SMILES notation for N-(4-pyrrol-1-yl-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The canonical SMILES for N-(4-pyrrol-1-yl-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine is FC(F)(F)c1ccccc1-c1nc(Nc2n[nH]c3cccc(-n4cccc4)c23)c2ccccc2n1.
What is the InChIKey of N-(4-pyrrol-1-yl-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The InChIKey is UTVLBKOSLQXFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N6/c27-26(28,29)18-10-3-1-8-16(18)23-30-19-11-4-2-9-17(19)24(31-23)32-25-22-20(33-34-25)12-7-13-21(22)35-14-5-6-15-35/h1-15H,(H2,30,31,32,33,34).
What are the key properties of N-(4-pyrrol-1-yl-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
N-(4-pyrrol-1-yl-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine has a molecular weight of 470.46 g/mol, XLogP of 6.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pyrrol-1-yl-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 10162277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).