3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoic acid;methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate

C41H28F6N8O4 — CID 158925491

IUPAC3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoic acid;methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate
SMILESCOC(=O)c1cc(N)cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1.Nc1cc(C(=O)O)cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1
InChIInChI=1S/C21H15F3N4O2.C20H13F3N4O2/c1-30-20(29)15-7-14(8-16(25)9-15)12-5-6-13-11-26-28(17(13)10-12)19-4-2-3-18(27-19)21(22,23)24;21-20(22,23)17-2-1-3-18(26-17)27-16-9-11(4-5-12(16)10-25-27)13-6-14(19(28)29)8-15(24)7-13/h2-11H,25H2,1H3;1-10H,24H2,(H,28,29)
InChIKeyJIJRZWCWSNYNIO-UHFFFAOYSA-N
MW810.72 g/mol
LogP8.86
Rot. Bonds6

About 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoic acid;methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate

3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoic acid;methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate (PubChem CID 158925491) has the molecular formula C41H28F6N8O4 and a molecular weight of 810.72 g/mol. Its IUPAC name is 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoic acid;methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate.

Molecular Properties

Compound Name3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoic acid;methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate
PubChem CID158925491
Molecular FormulaC41H28F6N8O4
Molecular Weight810.72 g/mol
Exact Mass810.21
IUPAC Name3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoic acid;methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate
SMILESCOC(=O)c1cc(N)cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1.Nc1cc(C(=O)O)cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1
InChIInChI=1S/C21H15F3N4O2.C20H13F3N4O2/c1-30-20(29)15-7-14(8-16(25)9-15)12-5-6-13-11-26-28(17(13)10-12)19-4-2-3-18(27-19)21(22,23)24;21-20(22,23)17-2-1-3-18(26-17)27-16-9-11(4-5-12(16)10-25-27)13-6-14(19(28)29)8-15(24)7-13/h2-11H,25H2,1H3;1-10H,24H2,(H,28,29)
InChIKeyJIJRZWCWSNYNIO-UHFFFAOYSA-N
XLogP8.86
TPSA177.06 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.72
LogP ≤ 58.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-8-carboxylate
CID 57377982
Methyl 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzoate
CID 57378201
US10246456, Example 56
CID 118663927
US10246456, Example 85
CID 118664311
US10246456, Example 50
CID 118664470
US10246456, Example 51
CID 118664679
US10246456, Example 213
CID 118663561
US10246456, Example 113
CID 118663582
methyl 6-(6-(1-aminoethyl)pyridin-2-yl)-1-(6-methylpyridin-2-yl)-1H-indazole-4-carboxylate
CID 118663616
US10246456, Example 49
CID 118663897
3-[[4-[4-Amino-3-[1-[(2-fluorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]amino]benzoic acid
CID 68455549
Methyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate
CID 69131734

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoic acid;methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate?
The IUPAC name of 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoic acid;methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate (CID 158925491) is 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoic acid;methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate.
What is the SMILES notation for 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoic acid;methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate?
The canonical SMILES for 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoic acid;methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate is COC(=O)c1cc(N)cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1.Nc1cc(C(=O)O)cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1.
What is the InChIKey of 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoic acid;methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate?
The InChIKey is JIJRZWCWSNYNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2.C20H13F3N4O2/c1-30-20(29)15-7-14(8-16(25)9-15)12-5-6-13-11-26-28(17(13)10-12)19-4-2-3-18(27-19)21(22,23)24;21-20(22,23)17-2-1-3-18(26-17)27-16-9-11(4-5-12(16)10-25-27)13-6-14(19(28)29)8-15(24)7-13/h2-11H,25H2,1H3;1-10H,24H2,(H,28,29).
What are the key properties of 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoic acid;methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate?
3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoic acid;methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate has a molecular weight of 810.72 g/mol, XLogP of 8.86, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoic acid;methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate is sourced from PubChem (CID 158925491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).