[[7-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid

C33H34F2N5O7P — CID 168981608

IUPAC[[7-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid
SMILESN#C[C@@H]1CN(C(=O)[C@@H]2CC[C@@H]3CCCCC(NC(=O)c4ccc5ccc(C(F)(F)P(=O)(O)O)cc5c4)C(=O)N32)C[C@H]1c1cc[nH]c(=O)c1
InChIInChI=1S/C33H34F2N5O7P/c34-33(35,48(45,46)47)24-8-7-19-5-6-21(13-22(19)14-24)30(42)38-27-4-2-1-3-25-9-10-28(40(25)31(27)43)32(44)39-17-23(16-36)26(18-39)20-11-12-37-29(41)15-20/h5-8,11-15,23,25-28H,1-4,9-10,17-18H2,(H,37,41)(H,38,42)(H2,45,46,47)/t23-,25+,26+,27?,28+/m1/s1
InChIKeySNZBLYPEMFFXLR-GFBRWEPPSA-N
MW681.63 g/mol
LogP3.55
Rot. Bonds6

About [[7-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid

[[7-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 168981608) has the molecular formula C33H34F2N5O7P and a molecular weight of 681.63 g/mol. Its IUPAC name is [[7-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[7-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID168981608
Molecular FormulaC33H34F2N5O7P
Molecular Weight681.63 g/mol
Exact Mass681.22
IUPAC Name[[7-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid
SMILESN#C[C@@H]1CN(C(=O)[C@@H]2CC[C@@H]3CCCCC(NC(=O)c4ccc5ccc(C(F)(F)P(=O)(O)O)cc5c4)C(=O)N32)C[C@H]1c1cc[nH]c(=O)c1
InChIInChI=1S/C33H34F2N5O7P/c34-33(35,48(45,46)47)24-8-7-19-5-6-21(13-22(19)14-24)30(42)38-27-4-2-1-3-25-9-10-28(40(25)31(27)43)32(44)39-17-23(16-36)26(18-39)20-11-12-37-29(41)15-20/h5-8,11-15,23,25-28H,1-4,9-10,17-18H2,(H,37,41)(H,38,42)(H2,45,46,47)/t23-,25+,26+,27?,28+/m1/s1
InChIKeySNZBLYPEMFFXLR-GFBRWEPPSA-N
XLogP3.55
TPSA183.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.63
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [[7-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[7-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[7-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid (CID 168981608) is [[7-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[7-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[7-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid is N#C[C@@H]1CN(C(=O)[C@@H]2CC[C@@H]3CCCCC(NC(=O)c4ccc5ccc(C(F)(F)P(=O)(O)O)cc5c4)C(=O)N32)C[C@H]1c1cc[nH]c(=O)c1.
What is the InChIKey of [[7-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is SNZBLYPEMFFXLR-GFBRWEPPSA-N. The full InChI is InChI=1S/C33H34F2N5O7P/c34-33(35,48(45,46)47)24-8-7-19-5-6-21(13-22(19)14-24)30(42)38-27-4-2-1-3-25-9-10-28(40(25)31(27)43)32(44)39-17-23(16-36)26(18-39)20-11-12-37-29(41)15-20/h5-8,11-15,23,25-28H,1-4,9-10,17-18H2,(H,37,41)(H,38,42)(H2,45,46,47)/t23-,25+,26+,27?,28+/m1/s1.
What are the key properties of [[7-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid?
[[7-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 681.63 g/mol, XLogP of 3.55, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[7-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 168981608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).