2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone

C28H28F2N4O3 — CID 157333601

IUPAC2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone
SMILESCc1cc(-c2nn(C)c3ccc(C(=O)CN4CCCC(CO)(Oc5cc(F)ccc5F)C4)cc23)ccn1
InChIInChI=1S/C28H28F2N4O3/c1-18-12-20(8-10-31-18)27-22-13-19(4-7-24(22)33(2)32-27)25(36)15-34-11-3-9-28(16-34,17-35)37-26-14-21(29)5-6-23(26)30/h4-8,10,12-14,35H,3,9,11,15-17H2,1-2H3
InChIKeyLMMPAHIPXGMXFM-UHFFFAOYSA-N
MW506.55 g/mol
LogP4.31
Rot. Bonds7

About 2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone

2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone (PubChem CID 157333601) has the molecular formula C28H28F2N4O3 and a molecular weight of 506.55 g/mol. Its IUPAC name is 2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone.

Molecular Properties

Compound Name2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone
PubChem CID157333601
Molecular FormulaC28H28F2N4O3
Molecular Weight506.55 g/mol
Exact Mass506.21
IUPAC Name2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone
SMILESCc1cc(-c2nn(C)c3ccc(C(=O)CN4CCCC(CO)(Oc5cc(F)ccc5F)C4)cc23)ccn1
InChIInChI=1S/C28H28F2N4O3/c1-18-12-20(8-10-31-18)27-22-13-19(4-7-24(22)33(2)32-27)25(36)15-34-11-3-9-28(16-34,17-35)37-26-14-21(29)5-6-23(26)30/h4-8,10,12-14,35H,3,9,11,15-17H2,1-2H3
InChIKeyLMMPAHIPXGMXFM-UHFFFAOYSA-N
XLogP4.31
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US11597728, Example 65
CID 168058518
N-(3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl)-3-(2-methylpyridin-4-yl)-1H-indazole-5-carboxamide
CID 57410534
N-[3-(hydroxymethyl)-3-phenoxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 57411728
Ethyl 2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]acetate
CID 57565009
N-(3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl)-3-(2-methylpyridin-4-yl)-1-trityl-1H-indazole-5-carboxamide
CID 67983110
1-[3-(3-Fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)indazole-5-carboxamide
CID 67985269
N-[3-(2-fluorophenoxy)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 67985820
N-(3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl)-3-(2-methylpyridin-4-yl)-1-trityl-1H-indazole-5-carboxamide
CID 67985826
1-[3-(2,5-Difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)indazole-5-carboxamide
CID 67985895
2-[[1-[[1-[4-(4-Fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]piperidin-4-yl]methoxy]pyridine
CID 69361070
N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 70652327
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(2-hydroxyethylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 70652806

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone?
The IUPAC name of 2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone (CID 157333601) is 2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone.
What is the SMILES notation for 2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone?
The canonical SMILES for 2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone is Cc1cc(-c2nn(C)c3ccc(C(=O)CN4CCCC(CO)(Oc5cc(F)ccc5F)C4)cc23)ccn1.
What is the InChIKey of 2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone?
The InChIKey is LMMPAHIPXGMXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O3/c1-18-12-20(8-10-31-18)27-22-13-19(4-7-24(22)33(2)32-27)25(36)15-34-11-3-9-28(16-34,17-35)37-26-14-21(29)5-6-23(26)30/h4-8,10,12-14,35H,3,9,11,15-17H2,1-2H3.
What are the key properties of 2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone?
2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone has a molecular weight of 506.55 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone is sourced from PubChem (CID 157333601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).