[6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol

C21H18F3N5O — CID 118663877

IUPAC[6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol
SMILESCC(N)c1cccc(-c2cc(CO)c3cnn(-c4cccc(C(F)(F)F)n4)c3c2)n1
InChIInChI=1S/C21H18F3N5O/c1-12(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/h2-10,12,30H,11,25H2,1H3
InChIKeyBADQGDYVXGLUPY-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.01
Rot. Bonds4

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

[6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol (PubChem CID 118663877) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is [6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol.

Molecular Properties

Compound Name[6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol
PubChem CID118663877
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC Name[6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol
SMILESCC(N)c1cccc(-c2cc(CO)c3cnn(-c4cccc(C(F)(F)F)n4)c3c2)n1
InChIInChI=1S/C21H18F3N5O/c1-12(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/h2-10,12,30H,11,25H2,1H3
InChIKeyBADQGDYVXGLUPY-UHFFFAOYSA-N
XLogP4.01
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol?
The IUPAC name of [6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol (CID 118663877) is [6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol.
What is the SMILES notation for [6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol?
The canonical SMILES for [6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol is CC(N)c1cccc(-c2cc(CO)c3cnn(-c4cccc(C(F)(F)F)n4)c3c2)n1.
What is the InChIKey of [6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol?
The InChIKey is BADQGDYVXGLUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O/c1-12(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/h2-10,12,30H,11,25H2,1H3.
What are the key properties of [6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol?
[6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol has a molecular weight of 413.40 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 118663877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).