methyl 1-[[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]indazole-5-carboxylate

C24H16F3N5O2 — CID 91343003

IUPACmethyl 1-[[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]indazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(cnn2Nc2nc(-c3ccccc3C(F)(F)F)nc3ccccc23)c1
InChIInChI=1S/C24H16F3N5O2/c1-34-23(33)14-10-11-20-15(12-14)13-28-32(20)31-22-17-7-3-5-9-19(17)29-21(30-22)16-6-2-4-8-18(16)24(25,26)27/h2-13H,1H3,(H,29,30,31)
InChIKeyXSQOKJSPXOAGCB-UHFFFAOYSA-N
MW463.42 g/mol
LogP5.33
Rot. Bonds4

About methyl 1-[[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]indazole-5-carboxylate

methyl 1-[[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]indazole-5-carboxylate (PubChem CID 91343003) has the molecular formula C24H16F3N5O2 and a molecular weight of 463.42 g/mol. Its IUPAC name is methyl 1-[[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]indazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]indazole-5-carboxylate
PubChem CID91343003
Molecular FormulaC24H16F3N5O2
Molecular Weight463.42 g/mol
Exact Mass463.13
IUPAC Namemethyl 1-[[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]indazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(cnn2Nc2nc(-c3ccccc3C(F)(F)F)nc3ccccc23)c1
InChIInChI=1S/C24H16F3N5O2/c1-34-23(33)14-10-11-20-15(12-14)13-28-32(20)31-22-17-7-3-5-9-19(17)29-21(30-22)16-6-2-4-8-18(16)24(25,26)27/h2-13H,1H3,(H,29,30,31)
InChIKeyXSQOKJSPXOAGCB-UHFFFAOYSA-N
XLogP5.33
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.42
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-N-(4-methoxycarbonylphenyl)-1H-pyrazolo[3,4-b]quinolin-4-amine
CID 11674624
1,3-Dimethyl-N-methyl-N-(4-methoxycarbonylphenyl)-1H-pyrazolo[3,4-b]quinolin-4-amine
CID 11552244
methyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]quinazoline-6-carboxylate
CID 9957348
Methyl 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzoate
CID 57378201
US10246456, Example 56
CID 118663927
Ethyl 6-methyl-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate
CID 133359663
methyl 3-(6-(1H-indazol-5-ylamino)-2-morpholinopyrimidin-4-yl)benzoate
CID 52947388
Ethyl 4-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate
CID 4055791
methyl 4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzoate
CID 69577394
methyl 6-(6-(1-aminoethyl)pyridin-2-yl)-1-(6-methylpyridin-2-yl)-1H-indazole-4-carboxylate
CID 118663616
Ethyl 3,3-dimethyl-2-[8-(trifluoromethyl)pyrimido[1,2-b]indazol-3-yl]indole-5-carboxylate
CID 172446296
Methyl 2-[(1,3-diaminopyrrolo[3,2-f]quinazolin-7-yl)methyl]quinoline-6-carboxylate
CID 172458923

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]indazole-5-carboxylate?
The IUPAC name of methyl 1-[[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]indazole-5-carboxylate (CID 91343003) is methyl 1-[[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]indazole-5-carboxylate.
What is the SMILES notation for methyl 1-[[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]indazole-5-carboxylate?
The canonical SMILES for methyl 1-[[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]indazole-5-carboxylate is COC(=O)c1ccc2c(cnn2Nc2nc(-c3ccccc3C(F)(F)F)nc3ccccc23)c1.
What is the InChIKey of methyl 1-[[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]indazole-5-carboxylate?
The InChIKey is XSQOKJSPXOAGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N5O2/c1-34-23(33)14-10-11-20-15(12-14)13-28-32(20)31-22-17-7-3-5-9-19(17)29-21(30-22)16-6-2-4-8-18(16)24(25,26)27/h2-13H,1H3,(H,29,30,31).
What are the key properties of methyl 1-[[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]indazole-5-carboxylate?
methyl 1-[[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]indazole-5-carboxylate has a molecular weight of 463.42 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]indazole-5-carboxylate is sourced from PubChem (CID 91343003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).