[6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate

C43H36F6N10O3 — CID 158206882

IUPAC[6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate
SMILESCC(N)c1cccc(-c2cc(CO)c3cnn(-c4cccc(C(F)(F)F)n4)c3c2)n1.COC(=O)c1cc(-c2cccc(C(C)N)n2)cc2c1cnn2-c1cccc(C(F)(F)F)n1
InChIInChI=1S/C22H18F3N5O2.C21H18F3N5O/c1-12(26)16-5-3-6-17(28-16)13-9-14(21(31)32-2)15-11-27-30(18(15)10-13)20-8-4-7-19(29-20)22(23,24)25;1-12(25)16-4-2-5-17(27-16)13-8-14(11-30)15-10-26-29(18(15)9-13)20-7-3-6-19(28-20)21(22,23)24/h3-12H,26H2,1-2H3;2-10,12,30H,11,25H2,1H3
InChIKeyGBPIGKKTUKWBCQ-UHFFFAOYSA-N
MW854.82 g/mol
LogP8.32
Rot. Bonds8

About [6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate

[6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate (PubChem CID 158206882) has the molecular formula C43H36F6N10O3 and a molecular weight of 854.82 g/mol. Its IUPAC name is [6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate.

Molecular Properties

Compound Name[6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate
PubChem CID158206882
Molecular FormulaC43H36F6N10O3
Molecular Weight854.82 g/mol
Exact Mass854.29
IUPAC Name[6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate
SMILESCC(N)c1cccc(-c2cc(CO)c3cnn(-c4cccc(C(F)(F)F)n4)c3c2)n1.COC(=O)c1cc(-c2cccc(C(C)N)n2)cc2c1cnn2-c1cccc(C(F)(F)F)n1
InChIInChI=1S/C22H18F3N5O2.C21H18F3N5O/c1-12(26)16-5-3-6-17(28-16)13-9-14(21(31)32-2)15-11-27-30(18(15)10-13)20-8-4-7-19(29-20)22(23,24)25;1-12(25)16-4-2-5-17(27-16)13-8-14(11-30)15-10-26-29(18(15)9-13)20-7-3-6-19(28-20)21(22,23)24/h3-12H,26H2,1-2H3;2-10,12,30H,11,25H2,1H3
InChIKeyGBPIGKKTUKWBCQ-UHFFFAOYSA-N
XLogP8.32
TPSA185.77 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.82
LogP ≤ 58.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze [6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate with MolForge

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Related Compounds

US10246456, Example 579
CID 118663645
US10246456, Example 56
CID 118663927
US10246456, Example 50
CID 118664470
US10246456, Example 497
CID 118664515
US10246456, Example 51
CID 118664679
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 358
CID 118664159
US10246456, Example 557
CID 118664199
[6-[6-[6-(1-Aminobutyl)-2-pyridinyl]-4-(trifluoromethoxymethyl)indazol-1-yl]-2-pyridinyl]methanol
CID 118663647
Methyl 6-(5-aminopyridin-3-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]indazole-4-carboxylate
CID 118663843
Methyl 6-(6-acetylpyridin-2-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]indazole-4-carboxylate
CID 118664267

Frequently Asked Questions

What is the IUPAC name of [6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate?
The IUPAC name of [6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate (CID 158206882) is [6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate.
What is the SMILES notation for [6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate?
The canonical SMILES for [6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate is CC(N)c1cccc(-c2cc(CO)c3cnn(-c4cccc(C(F)(F)F)n4)c3c2)n1.COC(=O)c1cc(-c2cccc(C(C)N)n2)cc2c1cnn2-c1cccc(C(F)(F)F)n1.
What is the InChIKey of [6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate?
The InChIKey is GBPIGKKTUKWBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2.C21H18F3N5O/c1-12(26)16-5-3-6-17(28-16)13-9-14(21(31)32-2)15-11-27-30(18(15)10-13)20-8-4-7-19(29-20)22(23,24)25;1-12(25)16-4-2-5-17(27-16)13-8-14(11-30)15-10-26-29(18(15)9-13)20-7-3-6-19(28-20)21(22,23)24/h3-12H,26H2,1-2H3;2-10,12,30H,11,25H2,1H3.
What are the key properties of [6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate?
[6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate has a molecular weight of 854.82 g/mol, XLogP of 8.32, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate is sourced from PubChem (CID 158206882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).