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

C22H13ClF3N5 — CID 10160418

IUPACN-(4-chloro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccccc1-c1nc(Nc2n[nH]c3cccc(Cl)c23)c2ccccc2n1
InChIInChI=1S/C22H13ClF3N5/c23-15-9-5-11-17-18(15)21(31-30-17)29-20-13-7-2-4-10-16(13)27-19(28-20)12-6-1-3-8-14(12)22(24,25)26/h1-11H,(H2,27,28,29,30,31)
InChIKeyAORUDADLMKLNRE-UHFFFAOYSA-N
MW439.83 g/mol
LogP6.59
Rot. Bonds3

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

N-(4-chloro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (PubChem CID 10160418) has the molecular formula C22H13ClF3N5 and a molecular weight of 439.83 g/mol. Its IUPAC name is N-(4-chloro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
PubChem CID10160418
Molecular FormulaC22H13ClF3N5
Molecular Weight439.83 g/mol
Exact Mass439.08
IUPAC NameN-(4-chloro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccccc1-c1nc(Nc2n[nH]c3cccc(Cl)c23)c2ccccc2n1
InChIInChI=1S/C22H13ClF3N5/c23-15-9-5-11-17-18(15)21(31-30-17)29-20-13-7-2-4-10-16(13)27-19(28-20)12-6-1-3-8-14(12)22(24,25)26/h1-11H,(H2,27,28,29,30,31)
InChIKeyAORUDADLMKLNRE-UHFFFAOYSA-N
XLogP6.59
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.83
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The IUPAC name of N-(4-chloro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (CID 10160418) is N-(4-chloro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine.
What is the SMILES notation for N-(4-chloro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The canonical SMILES for N-(4-chloro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine is FC(F)(F)c1ccccc1-c1nc(Nc2n[nH]c3cccc(Cl)c23)c2ccccc2n1.
What is the InChIKey of N-(4-chloro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The InChIKey is AORUDADLMKLNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF3N5/c23-15-9-5-11-17-18(15)21(31-30-17)29-20-13-7-2-4-10-16(13)27-19(28-20)12-6-1-3-8-14(12)22(24,25)26/h1-11H,(H2,27,28,29,30,31).
What are the key properties of N-(4-chloro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
N-(4-chloro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine has a molecular weight of 439.83 g/mol, XLogP of 6.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 10160418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).