[6-[6-[6-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-pyridinyl]-4-methoxyindazol-1-yl]-2-pyridinyl]methanol

C23H22F3N5O2 — CID 118664395

IUPAC[6-[6-[6-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-pyridinyl]-4-methoxyindazol-1-yl]-2-pyridinyl]methanol
SMILESCOc1cc(-c2cccc([C@@H](N)CCC(F)(F)F)n2)cc2c1cnn2-c1cccc(CO)n1
InChIInChI=1S/C23H22F3N5O2/c1-33-21-11-14(18-5-3-6-19(30-18)17(27)8-9-23(24,25)26)10-20-16(21)12-28-31(20)22-7-2-4-15(13-32)29-22/h2-7,10-12,17,32H,8-9,13,27H2,1H3/t17-/m0/s1
InChIKeyMRZJGUGLLKLKGZ-KRWDZBQOSA-N
MW457.46 g/mol
LogP4.33
Rot. Bonds7

About [6-[6-[6-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-pyridinyl]-4-methoxyindazol-1-yl]-2-pyridinyl]methanol

[6-[6-[6-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-pyridinyl]-4-methoxyindazol-1-yl]-2-pyridinyl]methanol (PubChem CID 118664395) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is [6-[6-[6-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-pyridinyl]-4-methoxyindazol-1-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[6-[6-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-pyridinyl]-4-methoxyindazol-1-yl]-2-pyridinyl]methanol
PubChem CID118664395
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name[6-[6-[6-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-pyridinyl]-4-methoxyindazol-1-yl]-2-pyridinyl]methanol
SMILESCOc1cc(-c2cccc([C@@H](N)CCC(F)(F)F)n2)cc2c1cnn2-c1cccc(CO)n1
InChIInChI=1S/C23H22F3N5O2/c1-33-21-11-14(18-5-3-6-19(30-18)17(27)8-9-23(24,25)26)10-20-16(21)12-28-31(20)22-7-2-4-15(13-32)29-22/h2-7,10-12,17,32H,8-9,13,27H2,1H3/t17-/m0/s1
InChIKeyMRZJGUGLLKLKGZ-KRWDZBQOSA-N
XLogP4.33
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.33
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-amino-4,4,4-trifluorobutyl]-2-pyridinyl]-4-methoxyindazol-1-yl]-2-pyridinyl]methanol?
The IUPAC name of [6-[6-[6-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-pyridinyl]-4-methoxyindazol-1-yl]-2-pyridinyl]methanol (CID 118664395) is [6-[6-[6-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-pyridinyl]-4-methoxyindazol-1-yl]-2-pyridinyl]methanol.
What is the SMILES notation for [6-[6-[6-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-pyridinyl]-4-methoxyindazol-1-yl]-2-pyridinyl]methanol?
The canonical SMILES for [6-[6-[6-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-pyridinyl]-4-methoxyindazol-1-yl]-2-pyridinyl]methanol is COc1cc(-c2cccc([C@@H](N)CCC(F)(F)F)n2)cc2c1cnn2-c1cccc(CO)n1.
What is the InChIKey of [6-[6-[6-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-pyridinyl]-4-methoxyindazol-1-yl]-2-pyridinyl]methanol?
The InChIKey is MRZJGUGLLKLKGZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-33-21-11-14(18-5-3-6-19(30-18)17(27)8-9-23(24,25)26)10-20-16(21)12-28-31(20)22-7-2-4-15(13-32)29-22/h2-7,10-12,17,32H,8-9,13,27H2,1H3/t17-/m0/s1.
What are the key properties of [6-[6-[6-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-pyridinyl]-4-methoxyindazol-1-yl]-2-pyridinyl]methanol?
[6-[6-[6-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-pyridinyl]-4-methoxyindazol-1-yl]-2-pyridinyl]methanol has a molecular weight of 457.46 g/mol, XLogP of 4.33, 7 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-amino-4,4,4-trifluorobutyl]-2-pyridinyl]-4-methoxyindazol-1-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 118664395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).