[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate

C22H28F2N4O4 — CID 135371226

IUPAC[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate
SMILESCCc1nn(CCN2C[C@@H](C)O[C@@H](C)C2)c(N)c1C(=O)OCC(=O)c1c(F)cccc1F
InChIInChI=1S/C22H28F2N4O4/c1-4-17-20(22(30)31-12-18(29)19-15(23)6-5-7-16(19)24)21(25)28(26-17)9-8-27-10-13(2)32-14(3)11-27/h5-7,13-14H,4,8-12,25H2,1-3H3/t13-,14+
InChIKeyDDYOTEIHJSOSSH-OKILXGFUSA-N
MW450.49 g/mol
LogP2.45
Rot. Bonds8

About [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate

[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate (PubChem CID 135371226) has the molecular formula C22H28F2N4O4 and a molecular weight of 450.49 g/mol. Its IUPAC name is [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate
PubChem CID135371226
Molecular FormulaC22H28F2N4O4
Molecular Weight450.49 g/mol
Exact Mass450.21
IUPAC Name[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate
SMILESCCc1nn(CCN2C[C@@H](C)O[C@@H](C)C2)c(N)c1C(=O)OCC(=O)c1c(F)cccc1F
InChIInChI=1S/C22H28F2N4O4/c1-4-17-20(22(30)31-12-18(29)19-15(23)6-5-7-16(19)24)21(25)28(26-17)9-8-27-10-13(2)32-14(3)11-27/h5-7,13-14H,4,8-12,25H2,1-3H3/t13-,14+
InChIKeyDDYOTEIHJSOSSH-OKILXGFUSA-N
XLogP2.45
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate?
The IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate (CID 135371226) is [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate is CCc1nn(CCN2C[C@@H](C)O[C@@H](C)C2)c(N)c1C(=O)OCC(=O)c1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate?
The InChIKey is DDYOTEIHJSOSSH-OKILXGFUSA-N. The full InChI is InChI=1S/C22H28F2N4O4/c1-4-17-20(22(30)31-12-18(29)19-15(23)6-5-7-16(19)24)21(25)28(26-17)9-8-27-10-13(2)32-14(3)11-27/h5-7,13-14H,4,8-12,25H2,1-3H3/t13-,14+.
What are the key properties of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate?
[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate has a molecular weight of 450.49 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate is sourced from PubChem (CID 135371226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).