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

C27H26F2N4O3 — CID 158026371

IUPAC2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone
SMILESCc1cc(-c2n[nH]c3ccc(C(=O)CN4CCCC(CO)(Oc5cc(F)ccc5F)C4)cc23)ccn1
InChIInChI=1S/C27H26F2N4O3/c1-17-11-19(7-9-30-17)26-21-12-18(3-6-23(21)31-32-26)24(35)14-33-10-2-8-27(15-33,16-34)36-25-13-20(28)4-5-22(25)29/h3-7,9,11-13,34H,2,8,10,14-16H2,1H3,(H,31,32)
InChIKeyZEXITLFRRYBTQM-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.30
Rot. Bonds7

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

2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone (PubChem CID 158026371) has the molecular formula C27H26F2N4O3 and a molecular weight of 492.53 g/mol. Its IUPAC name is 2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone.

Molecular Properties

Compound Name2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone
PubChem CID158026371
Molecular FormulaC27H26F2N4O3
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Name2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone
SMILESCc1cc(-c2n[nH]c3ccc(C(=O)CN4CCCC(CO)(Oc5cc(F)ccc5F)C4)cc23)ccn1
InChIInChI=1S/C27H26F2N4O3/c1-17-11-19(7-9-30-17)26-21-12-18(3-6-23(21)31-32-26)24(35)14-33-10-2-8-27(15-33,16-34)36-25-13-20(28)4-5-22(25)29/h3-7,9,11-13,34H,2,8,10,14-16H2,1H3,(H,31,32)
InChIKeyZEXITLFRRYBTQM-UHFFFAOYSA-N
XLogP4.30
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-1-(6-(furan-2-yl)-5-(3-methyl-1H-indazol-5-yl)pyridin-3-yloxy)-3-phenylpropan-2-amine
CID 11633229
5-(1H-pyrazol-5-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid
CID 71212157
1'-(7-methyl-1H-indazole-5-carbonyl)spiro[3H-pyrano[3,2-b]pyridine-2,4'-piperidine]-4-one
CID 46884882
1'-(3,7-dimethyl-2H-indazole-5-carbonyl)spiro[3H-pyrano[3,2-b]pyridine-2,4'-piperidine]-4-one
CID 46884883
6-methyl-1'-(7-methyl-1H-indazole-5-carbonyl)spiro[3H-pyrano[3,2-b]pyridine-2,4'-piperidine]-4-one
CID 46884884
1'-(3-methyl-2H-indazole-5-carbonyl)spiro[3H-pyrano[3,2-b]pyridine-2,4'-piperidine]-4-one
CID 46884885
N-(2-phenoxypropyl)-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 127047159
N-(2-phenoxyethyl)-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 127047563
(2R)-2-[[6-(furan-2-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]-2-phenylethanol
CID 137645361
N-[6-(1,3-dihydroxypropan-2-yloxy)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 118381091
(2S)-1-[[5-(6-fluoro-3-methyl-2H-indazol-5-yl)-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine
CID 11561298
N-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 56591155

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone?
The IUPAC name of 2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone (CID 158026371) is 2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone.
What is the SMILES notation for 2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone?
The canonical SMILES for 2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone is Cc1cc(-c2n[nH]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-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone?
The InChIKey is ZEXITLFRRYBTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O3/c1-17-11-19(7-9-30-17)26-21-12-18(3-6-23(21)31-32-26)24(35)14-33-10-2-8-27(15-33,16-34)36-25-13-20(28)4-5-22(25)29/h3-7,9,11-13,34H,2,8,10,14-16H2,1H3,(H,31,32).
What are the key properties of 2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone?
2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone has a molecular weight of 492.53 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone is sourced from PubChem (CID 158026371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).