2,2-difluoroethyl-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamic acid

C28H28F2N8O6 — CID 118061057

IUPAC2,2-difluoroethyl-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamic acid
SMILESCn1cc(NC(=O)c2coc(-c3ccnc(N(CC(F)F)C(=O)O)c3)n2)c(N2CCN(CCOCc3ccccc3)C2=O)n1
InChIInChI=1S/C28H28F2N8O6/c1-35-14-20(24(34-35)37-10-9-36(27(37)40)11-12-43-16-18-5-3-2-4-6-18)32-25(39)21-17-44-26(33-21)19-7-8-31-23(13-19)38(28(41)42)15-22(29)30/h2-8,13-14,17,22H,9-12,15-16H2,1H3,(H,32,39)(H,41,42)
InChIKeyGYSRVLUKGGOYJO-UHFFFAOYSA-N
MW610.58 g/mol
LogP3.93
Rot. Bonds12

About 2,2-difluoroethyl-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamic acid

2,2-difluoroethyl-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamic acid (PubChem CID 118061057) has the molecular formula C28H28F2N8O6 and a molecular weight of 610.58 g/mol. Its IUPAC name is 2,2-difluoroethyl-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Name2,2-difluoroethyl-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamic acid
PubChem CID118061057
Molecular FormulaC28H28F2N8O6
Molecular Weight610.58 g/mol
Exact Mass610.21
IUPAC Name2,2-difluoroethyl-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamic acid
SMILESCn1cc(NC(=O)c2coc(-c3ccnc(N(CC(F)F)C(=O)O)c3)n2)c(N2CCN(CCOCc3ccccc3)C2=O)n1
InChIInChI=1S/C28H28F2N8O6/c1-35-14-20(24(34-35)37-10-9-36(27(37)40)11-12-43-16-18-5-3-2-4-6-18)32-25(39)21-17-44-26(33-21)19-7-8-31-23(13-19)38(28(41)42)15-22(29)30/h2-8,13-14,17,22H,9-12,15-16H2,1H3,(H,32,39)(H,41,42)
InChIKeyGYSRVLUKGGOYJO-UHFFFAOYSA-N
XLogP3.93
TPSA159.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.58
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamic acid?
The IUPAC name of 2,2-difluoroethyl-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamic acid (CID 118061057) is 2,2-difluoroethyl-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamic acid.
What is the SMILES notation for 2,2-difluoroethyl-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamic acid?
The canonical SMILES for 2,2-difluoroethyl-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamic acid is Cn1cc(NC(=O)c2coc(-c3ccnc(N(CC(F)F)C(=O)O)c3)n2)c(N2CCN(CCOCc3ccccc3)C2=O)n1.
What is the InChIKey of 2,2-difluoroethyl-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamic acid?
The InChIKey is GYSRVLUKGGOYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N8O6/c1-35-14-20(24(34-35)37-10-9-36(27(37)40)11-12-43-16-18-5-3-2-4-6-18)32-25(39)21-17-44-26(33-21)19-7-8-31-23(13-19)38(28(41)42)15-22(29)30/h2-8,13-14,17,22H,9-12,15-16H2,1H3,(H,32,39)(H,41,42).
What are the key properties of 2,2-difluoroethyl-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamic acid?
2,2-difluoroethyl-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamic acid has a molecular weight of 610.58 g/mol, XLogP of 3.93, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl-[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 118061057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).