[5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1-(2,2,2-trifluoroacetyl)oxyindazol-4-yl] 2,2,2-trifluoroacetate

C27H19F8N5O4 — CID 140633207

IUPAC[5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1-(2,2,2-trifluoroacetyl)oxyindazol-4-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1c(-c2c(F)cccc2F)ccc2c1c(-c1cncc(CC3CCCNC3)n1)nn2OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H19F8N5O4/c28-16-4-1-5-17(29)20(16)15-6-7-19-21(23(15)43-24(41)26(30,31)32)22(39-40(19)44-25(42)27(33,34)35)18-12-37-11-14(38-18)9-13-3-2-8-36-10-13/h1,4-7,11-13,36H,2-3,8-10H2
InChIKeyLWAMYIVLPKECGL-UHFFFAOYSA-N
MW629.46 g/mol
LogP4.97
Rot. Bonds6

About [5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1-(2,2,2-trifluoroacetyl)oxyindazol-4-yl] 2,2,2-trifluoroacetate

[5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1-(2,2,2-trifluoroacetyl)oxyindazol-4-yl] 2,2,2-trifluoroacetate (PubChem CID 140633207) has the molecular formula C27H19F8N5O4 and a molecular weight of 629.46 g/mol. Its IUPAC name is [5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1-(2,2,2-trifluoroacetyl)oxyindazol-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1-(2,2,2-trifluoroacetyl)oxyindazol-4-yl] 2,2,2-trifluoroacetate
PubChem CID140633207
Molecular FormulaC27H19F8N5O4
Molecular Weight629.46 g/mol
Exact Mass629.13
IUPAC Name[5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1-(2,2,2-trifluoroacetyl)oxyindazol-4-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1c(-c2c(F)cccc2F)ccc2c1c(-c1cncc(CC3CCCNC3)n1)nn2OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H19F8N5O4/c28-16-4-1-5-17(29)20(16)15-6-7-19-21(23(15)43-24(41)26(30,31)32)22(39-40(19)44-25(42)27(33,34)35)18-12-37-11-14(38-18)9-13-3-2-8-36-10-13/h1,4-7,11-13,36H,2-3,8-10H2
InChIKeyLWAMYIVLPKECGL-UHFFFAOYSA-N
XLogP4.97
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.46
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid)
CID 88532891
2-(2-methylpyrazol-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrazine
CID 125014329
4-[6-[[(3R)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
CID 125005600
3-[6-[[(3S)-piperidin-3-yl]methyl]pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine
CID 58303582
1,3-dimethyl-4-(piperidin-3-ylmethyl)indazole
CID 117360761
5-(2-chloro-6-fluorophenyl)-3-[6-[(3R)-piperidin-3-yl]oxypyrazin-2-yl]-1H-indole;bis(2,2,2-trifluoroacetic acid)
CID 86709771
6-(2,6-difluorophenyl)-5-[4-(piperidin-3-ylmethoxy)-3-pyridinyl]pyridine-2-carboxamide
CID 174777379
3-(piperidin-3-ylmethyl)imidazo[1,5-a]pyridine-1-carboxylic acid
CID 117253044
1-ethyl-4-fluoro-2-(piperidin-3-ylmethyl)benzimidazole
CID 62690625
3-[[3-(2,6-difluorophenyl)pyrrolidin-1-yl]methyl]piperidine;hydrochloride
CID 120849667
5-(2,6-difluorophenyl)-3-[6-[(3R)-piperidin-3-yl]oxypyrazin-2-yl]-1H-indazole
CID 67959597
2-[[(3R)-piperidin-3-yl]methyl]-6-pyrrolidin-1-ylpyridine
CID 95846194

Frequently Asked Questions

What is the IUPAC name of [5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1-(2,2,2-trifluoroacetyl)oxyindazol-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1-(2,2,2-trifluoroacetyl)oxyindazol-4-yl] 2,2,2-trifluoroacetate (CID 140633207) is [5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1-(2,2,2-trifluoroacetyl)oxyindazol-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1-(2,2,2-trifluoroacetyl)oxyindazol-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1-(2,2,2-trifluoroacetyl)oxyindazol-4-yl] 2,2,2-trifluoroacetate is O=C(Oc1c(-c2c(F)cccc2F)ccc2c1c(-c1cncc(CC3CCCNC3)n1)nn2OC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1-(2,2,2-trifluoroacetyl)oxyindazol-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is LWAMYIVLPKECGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F8N5O4/c28-16-4-1-5-17(29)20(16)15-6-7-19-21(23(15)43-24(41)26(30,31)32)22(39-40(19)44-25(42)27(33,34)35)18-12-37-11-14(38-18)9-13-3-2-8-36-10-13/h1,4-7,11-13,36H,2-3,8-10H2.
What are the key properties of [5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1-(2,2,2-trifluoroacetyl)oxyindazol-4-yl] 2,2,2-trifluoroacetate?
[5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1-(2,2,2-trifluoroacetyl)oxyindazol-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 629.46 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1-(2,2,2-trifluoroacetyl)oxyindazol-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140633207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).