(1S)-1-[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-2,2,2-trifluoroethanol

C23H22F3N5O — CID 118663769

IUPAC(1S)-1-[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-2,2,2-trifluoroethanol
SMILESCCC[C@H](N)c1cccc(-c2ccc3cnn(-c4cccc([C@H](O)C(F)(F)F)n4)c3c2)n1
InChIInChI=1S/C23H22F3N5O/c1-2-5-16(27)18-7-3-6-17(29-18)14-10-11-15-13-28-31(20(15)12-14)21-9-4-8-19(30-21)22(32)23(24,25)26/h3-4,6-13,16,22,32H,2,5,27H2,1H3/t16-,22-/m0/s1
InChIKeyUZNDREAITOJDJZ-AOMKIAJQSA-N
MW441.46 g/mol
LogP4.88
Rot. Bonds6

About (1S)-1-[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-2,2,2-trifluoroethanol

(1S)-1-[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-2,2,2-trifluoroethanol (PubChem CID 118663769) has the molecular formula C23H22F3N5O and a molecular weight of 441.46 g/mol. Its IUPAC name is (1S)-1-[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name(1S)-1-[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-2,2,2-trifluoroethanol
PubChem CID118663769
Molecular FormulaC23H22F3N5O
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name(1S)-1-[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-2,2,2-trifluoroethanol
SMILESCCC[C@H](N)c1cccc(-c2ccc3cnn(-c4cccc([C@H](O)C(F)(F)F)n4)c3c2)n1
InChIInChI=1S/C23H22F3N5O/c1-2-5-16(27)18-7-3-6-17(29-18)14-10-11-15-13-28-31(20(15)12-14)21-9-4-8-19(30-21)22(32)23(24,25)26/h3-4,6-13,16,22,32H,2,5,27H2,1H3/t16-,22-/m0/s1
InChIKeyUZNDREAITOJDJZ-AOMKIAJQSA-N
XLogP4.88
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-2,2,2-trifluoroethanol?
The IUPAC name of (1S)-1-[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-2,2,2-trifluoroethanol (CID 118663769) is (1S)-1-[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for (1S)-1-[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-2,2,2-trifluoroethanol?
The canonical SMILES for (1S)-1-[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-2,2,2-trifluoroethanol is CCC[C@H](N)c1cccc(-c2ccc3cnn(-c4cccc([C@H](O)C(F)(F)F)n4)c3c2)n1.
What is the InChIKey of (1S)-1-[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-2,2,2-trifluoroethanol?
The InChIKey is UZNDREAITOJDJZ-AOMKIAJQSA-N. The full InChI is InChI=1S/C23H22F3N5O/c1-2-5-16(27)18-7-3-6-17(29-18)14-10-11-15-13-28-31(20(15)12-14)21-9-4-8-19(30-21)22(32)23(24,25)26/h3-4,6-13,16,22,32H,2,5,27H2,1H3/t16-,22-/m0/s1.
What are the key properties of (1S)-1-[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-2,2,2-trifluoroethanol?
(1S)-1-[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-2,2,2-trifluoroethanol has a molecular weight of 441.46 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 118663769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).