[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(2,2,2-trifluoroethoxy)indazol-1-yl]-2-pyridinyl]methanol

C24H24F3N5O2 — CID 118663777

IUPAC[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(2,2,2-trifluoroethoxy)indazol-1-yl]-2-pyridinyl]methanol
SMILESCCC[C@H](N)c1cccc(-c2cc(OCC(F)(F)F)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C24H24F3N5O2/c1-2-5-18(28)20-8-4-7-19(31-20)15-10-21-17(22(11-15)34-14-24(25,26)27)12-29-32(21)23-9-3-6-16(13-33)30-23/h3-4,6-12,18,33H,2,5,13-14,28H2,1H3/t18-/m0/s1
InChIKeyOCAFXGXSTXRQCE-SFHVURJKSA-N
MW471.48 g/mol
LogP4.72
Rot. Bonds8

About [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(2,2,2-trifluoroethoxy)indazol-1-yl]-2-pyridinyl]methanol

[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(2,2,2-trifluoroethoxy)indazol-1-yl]-2-pyridinyl]methanol (PubChem CID 118663777) has the molecular formula C24H24F3N5O2 and a molecular weight of 471.48 g/mol. Its IUPAC name is [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(2,2,2-trifluoroethoxy)indazol-1-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(2,2,2-trifluoroethoxy)indazol-1-yl]-2-pyridinyl]methanol
PubChem CID118663777
Molecular FormulaC24H24F3N5O2
Molecular Weight471.48 g/mol
Exact Mass471.19
IUPAC Name[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(2,2,2-trifluoroethoxy)indazol-1-yl]-2-pyridinyl]methanol
SMILESCCC[C@H](N)c1cccc(-c2cc(OCC(F)(F)F)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C24H24F3N5O2/c1-2-5-18(28)20-8-4-7-19(31-20)15-10-21-17(22(11-15)34-14-24(25,26)27)12-29-32(21)23-9-3-6-16(13-33)30-23/h3-4,6-12,18,33H,2,5,13-14,28H2,1H3/t18-/m0/s1
InChIKeyOCAFXGXSTXRQCE-SFHVURJKSA-N
XLogP4.72
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(2,2,2-trifluoroethoxy)indazol-1-yl]-2-pyridinyl]methanol?
The IUPAC name of [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(2,2,2-trifluoroethoxy)indazol-1-yl]-2-pyridinyl]methanol (CID 118663777) is [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(2,2,2-trifluoroethoxy)indazol-1-yl]-2-pyridinyl]methanol.
What is the SMILES notation for [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(2,2,2-trifluoroethoxy)indazol-1-yl]-2-pyridinyl]methanol?
The canonical SMILES for [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(2,2,2-trifluoroethoxy)indazol-1-yl]-2-pyridinyl]methanol is CCC[C@H](N)c1cccc(-c2cc(OCC(F)(F)F)c3cnn(-c4cccc(CO)n4)c3c2)n1.
What is the InChIKey of [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(2,2,2-trifluoroethoxy)indazol-1-yl]-2-pyridinyl]methanol?
The InChIKey is OCAFXGXSTXRQCE-SFHVURJKSA-N. The full InChI is InChI=1S/C24H24F3N5O2/c1-2-5-18(28)20-8-4-7-19(31-20)15-10-21-17(22(11-15)34-14-24(25,26)27)12-29-32(21)23-9-3-6-16(13-33)30-23/h3-4,6-12,18,33H,2,5,13-14,28H2,1H3/t18-/m0/s1.
What are the key properties of [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(2,2,2-trifluoroethoxy)indazol-1-yl]-2-pyridinyl]methanol?
[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(2,2,2-trifluoroethoxy)indazol-1-yl]-2-pyridinyl]methanol has a molecular weight of 471.48 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(2,2,2-trifluoroethoxy)indazol-1-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 118663777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).