[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid

C25H23F5N3O8P — CID 137479769

IUPAC[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2cc(OOP(C)(=O)O)ccc12
InChIInChI=1S/C25H23F5N3O8P/c1-13(34)17-11-32(19-9-15(6-7-16(17)19)40-41-42(2,37)38)12-22(35)33-10-14(26)8-20(33)24(36)31-18-4-3-5-21(23(18)27)39-25(28,29)30/h3-7,9,11,14,20H,8,10,12H2,1-2H3,(H,31,36)(H,37,38)/t14-,20+/m1/s1
InChIKeyFWONDZFUDDQKFC-VLIAUNLRSA-N
MW619.44 g/mol
LogP4.58
Rot. Bonds9

About [3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid

[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid (PubChem CID 137479769) has the molecular formula C25H23F5N3O8P and a molecular weight of 619.44 g/mol. Its IUPAC name is [3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid.

Molecular Properties

Compound Name[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid
PubChem CID137479769
Molecular FormulaC25H23F5N3O8P
Molecular Weight619.44 g/mol
Exact Mass619.11
IUPAC Name[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2cc(OOP(C)(=O)O)ccc12
InChIInChI=1S/C25H23F5N3O8P/c1-13(34)17-11-32(19-9-15(6-7-16(17)19)40-41-42(2,37)38)12-22(35)33-10-14(26)8-20(33)24(36)31-18-4-3-5-21(23(18)27)39-25(28,29)30/h3-7,9,11,14,20H,8,10,12H2,1-2H3,(H,31,36)(H,37,38)/t14-,20+/m1/s1
InChIKeyFWONDZFUDDQKFC-VLIAUNLRSA-N
XLogP4.58
TPSA136.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.44
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid?
The IUPAC name of [3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid (CID 137479769) is [3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid.
What is the SMILES notation for [3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid?
The canonical SMILES for [3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2cc(OOP(C)(=O)O)ccc12.
What is the InChIKey of [3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid?
The InChIKey is FWONDZFUDDQKFC-VLIAUNLRSA-N. The full InChI is InChI=1S/C25H23F5N3O8P/c1-13(34)17-11-32(19-9-15(6-7-16(17)19)40-41-42(2,37)38)12-22(35)33-10-14(26)8-20(33)24(36)31-18-4-3-5-21(23(18)27)39-25(28,29)30/h3-7,9,11,14,20H,8,10,12H2,1-2H3,(H,31,36)(H,37,38)/t14-,20+/m1/s1.
What are the key properties of [3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid?
[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid has a molecular weight of 619.44 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid is sourced from PubChem (CID 137479769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).