2-[5-[(2R,5S,6R)-5-amino-6-fluorooxepan-2-yl]-1H-pyrazol-4-yl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone

C20H19F3N4O2S — CID 147064321

IUPAC2-[5-[(2R,5S,6R)-5-amino-6-fluorooxepan-2-yl]-1H-pyrazol-4-yl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone
SMILESN[C@H]1CC[C@H](c2[nH]ncc2CC(=O)c2csc(-c3c(F)cccc3F)n2)OC[C@@H]1F
InChIInChI=1S/C20H19F3N4O2S/c21-11-2-1-3-12(22)18(11)20-26-15(9-30-20)16(28)6-10-7-25-27-19(10)17-5-4-14(24)13(23)8-29-17/h1-3,7,9,13-14,17H,4-6,8,24H2,(H,25,27)/t13-,14-,17+/m0/s1
InChIKeyBDTSWTSIXDPTLT-GRDNDAEWSA-N
MW436.46 g/mol
LogP3.75
Rot. Bonds5

About 2-[5-[(2R,5S,6R)-5-amino-6-fluorooxepan-2-yl]-1H-pyrazol-4-yl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone

2-[5-[(2R,5S,6R)-5-amino-6-fluorooxepan-2-yl]-1H-pyrazol-4-yl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone (PubChem CID 147064321) has the molecular formula C20H19F3N4O2S and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-[5-[(2R,5S,6R)-5-amino-6-fluorooxepan-2-yl]-1H-pyrazol-4-yl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name2-[5-[(2R,5S,6R)-5-amino-6-fluorooxepan-2-yl]-1H-pyrazol-4-yl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone
PubChem CID147064321
Molecular FormulaC20H19F3N4O2S
Molecular Weight436.46 g/mol
Exact Mass436.12
IUPAC Name2-[5-[(2R,5S,6R)-5-amino-6-fluorooxepan-2-yl]-1H-pyrazol-4-yl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone
SMILESN[C@H]1CC[C@H](c2[nH]ncc2CC(=O)c2csc(-c3c(F)cccc3F)n2)OC[C@@H]1F
InChIInChI=1S/C20H19F3N4O2S/c21-11-2-1-3-12(22)18(11)20-26-15(9-30-20)16(28)6-10-7-25-27-19(10)17-5-4-14(24)13(23)8-29-17/h1-3,7,9,13-14,17H,4-6,8,24H2,(H,25,27)/t13-,14-,17+/m0/s1
InChIKeyBDTSWTSIXDPTLT-GRDNDAEWSA-N
XLogP3.75
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2R,5S,6R)-5-amino-6-fluorooxepan-2-yl]-1H-pyrazol-4-yl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 2-[5-[(2R,5S,6R)-5-amino-6-fluorooxepan-2-yl]-1H-pyrazol-4-yl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone (CID 147064321) is 2-[5-[(2R,5S,6R)-5-amino-6-fluorooxepan-2-yl]-1H-pyrazol-4-yl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 2-[5-[(2R,5S,6R)-5-amino-6-fluorooxepan-2-yl]-1H-pyrazol-4-yl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 2-[5-[(2R,5S,6R)-5-amino-6-fluorooxepan-2-yl]-1H-pyrazol-4-yl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone is N[C@H]1CC[C@H](c2[nH]ncc2CC(=O)c2csc(-c3c(F)cccc3F)n2)OC[C@@H]1F.
What is the InChIKey of 2-[5-[(2R,5S,6R)-5-amino-6-fluorooxepan-2-yl]-1H-pyrazol-4-yl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone?
The InChIKey is BDTSWTSIXDPTLT-GRDNDAEWSA-N. The full InChI is InChI=1S/C20H19F3N4O2S/c21-11-2-1-3-12(22)18(11)20-26-15(9-30-20)16(28)6-10-7-25-27-19(10)17-5-4-14(24)13(23)8-29-17/h1-3,7,9,13-14,17H,4-6,8,24H2,(H,25,27)/t13-,14-,17+/m0/s1.
What are the key properties of 2-[5-[(2R,5S,6R)-5-amino-6-fluorooxepan-2-yl]-1H-pyrazol-4-yl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone?
2-[5-[(2R,5S,6R)-5-amino-6-fluorooxepan-2-yl]-1H-pyrazol-4-yl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 436.46 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2R,5S,6R)-5-amino-6-fluorooxepan-2-yl]-1H-pyrazol-4-yl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 147064321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).