4-[6-(difluoromethyl)-3-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol

C26H29F5N4O3 — CID 177304423

IUPAC4-[6-(difluoromethyl)-3-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol
SMILESCC1CC(O)(c2ccc(C(F)F)nc2)CC(COc2cc(C(F)(F)F)c3c(cnn3C3CC(C)(O)C3)c2)N1
InChIInChI=1S/C26H29F5N4O3/c1-14-7-25(37,16-3-4-21(23(27)28)32-12-16)8-17(34-14)13-38-19-5-15-11-33-35(18-9-24(2,36)10-18)22(15)20(6-19)26(29,30)31/h3-6,11-12,14,17-18,23,34,36-37H,7-10,13H2,1-2H3
InChIKeyAEOAFFREDJUGCG-UHFFFAOYSA-N
MW540.53 g/mol
LogP4.88
Rot. Bonds6

About 4-[6-(difluoromethyl)-3-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol

4-[6-(difluoromethyl)-3-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol (PubChem CID 177304423) has the molecular formula C26H29F5N4O3 and a molecular weight of 540.53 g/mol. Its IUPAC name is 4-[6-(difluoromethyl)-3-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol.

Molecular Properties

Compound Name4-[6-(difluoromethyl)-3-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol
PubChem CID177304423
Molecular FormulaC26H29F5N4O3
Molecular Weight540.53 g/mol
Exact Mass540.22
IUPAC Name4-[6-(difluoromethyl)-3-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol
SMILESCC1CC(O)(c2ccc(C(F)F)nc2)CC(COc2cc(C(F)(F)F)c3c(cnn3C3CC(C)(O)C3)c2)N1
InChIInChI=1S/C26H29F5N4O3/c1-14-7-25(37,16-3-4-21(23(27)28)32-12-16)8-17(34-14)13-38-19-5-15-11-33-35(18-9-24(2,36)10-18)22(15)20(6-19)26(29,30)31/h3-6,11-12,14,17-18,23,34,36-37H,7-10,13H2,1-2H3
InChIKeyAEOAFFREDJUGCG-UHFFFAOYSA-N
XLogP4.88
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.53
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-(difluoromethyl)-2-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol
CID 177304149
(2S,4S,6S)-2-methyl-6-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-ol
CID 177304434
4-[(2S,4S,6S)-4-hydroxy-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-yl]benzonitrile
CID 177304373
3-[(2S,4S,6S)-4-hydroxy-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-yl]benzonitrile
CID 177304529
(2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-methylbenzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 177303994
(2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]piperidin-4-ol
CID 177304512
2-[[1-(3-hydroxy-3-methylcyclobutyl)-4-iodo-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 177304098
(2S,4S,6S)-2-methyl-4-[4-(trifluoromethyl)phenyl]-6-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-4-ol
CID 177304115
8-fluoro-1-(3-hydroxy-3-methylcyclobutyl)-6-[[4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]methoxy]-4H-3,1-benzoxazin-2-one
CID 177304089
2-methyl-6-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]piperidin-4-ol
CID 177304050
(2S,4S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 177303969
1-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazol-1-yl]cyclobutan-1-ol
CID 169030948

Frequently Asked Questions

What is the IUPAC name of 4-[6-(difluoromethyl)-3-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol?
The IUPAC name of 4-[6-(difluoromethyl)-3-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol (CID 177304423) is 4-[6-(difluoromethyl)-3-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol.
What is the SMILES notation for 4-[6-(difluoromethyl)-3-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol?
The canonical SMILES for 4-[6-(difluoromethyl)-3-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol is CC1CC(O)(c2ccc(C(F)F)nc2)CC(COc2cc(C(F)(F)F)c3c(cnn3C3CC(C)(O)C3)c2)N1.
What is the InChIKey of 4-[6-(difluoromethyl)-3-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol?
The InChIKey is AEOAFFREDJUGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F5N4O3/c1-14-7-25(37,16-3-4-21(23(27)28)32-12-16)8-17(34-14)13-38-19-5-15-11-33-35(18-9-24(2,36)10-18)22(15)20(6-19)26(29,30)31/h3-6,11-12,14,17-18,23,34,36-37H,7-10,13H2,1-2H3.
What are the key properties of 4-[6-(difluoromethyl)-3-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol?
4-[6-(difluoromethyl)-3-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol has a molecular weight of 540.53 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(difluoromethyl)-3-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol is sourced from PubChem (CID 177304423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).