[3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid

C24H25F2N4O6P — CID 118332639

IUPAC[3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid
SMILESCc1cccc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(C(N)=O)c3ccc(P(=O)(O)O)cc32)c1F
InChIInChI=1S/C24H25F2N4O6P/c1-13-3-2-4-14(22(13)26)9-28-24(33)20-7-15(25)10-30(20)21(31)12-29-11-18(23(27)32)17-6-5-16(8-19(17)29)37(34,35)36/h2-6,8,11,15,20H,7,9-10,12H2,1H3,(H2,27,32)(H,28,33)(H2,34,35,36)/t15-,20+/m1/s1
InChIKeyQCFWHDPCYVADTF-QRWLVFNGSA-N
MW534.46 g/mol
LogP1.25
Rot. Bonds7

About [3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid

[3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid (PubChem CID 118332639) has the molecular formula C24H25F2N4O6P and a molecular weight of 534.46 g/mol. Its IUPAC name is [3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid.

Molecular Properties

Compound Name[3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid
PubChem CID118332639
Molecular FormulaC24H25F2N4O6P
Molecular Weight534.46 g/mol
Exact Mass534.15
IUPAC Name[3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid
SMILESCc1cccc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(C(N)=O)c3ccc(P(=O)(O)O)cc32)c1F
InChIInChI=1S/C24H25F2N4O6P/c1-13-3-2-4-14(22(13)26)9-28-24(33)20-7-15(25)10-30(20)21(31)12-29-11-18(23(27)32)17-6-5-16(8-19(17)29)37(34,35)36/h2-6,8,11,15,20H,7,9-10,12H2,1H3,(H2,27,32)(H,28,33)(H2,34,35,36)/t15-,20+/m1/s1
InChIKeyQCFWHDPCYVADTF-QRWLVFNGSA-N
XLogP1.25
TPSA154.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.46
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid?
The IUPAC name of [3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid (CID 118332639) is [3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid.
What is the SMILES notation for [3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid?
The canonical SMILES for [3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid is Cc1cccc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(C(N)=O)c3ccc(P(=O)(O)O)cc32)c1F.
What is the InChIKey of [3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid?
The InChIKey is QCFWHDPCYVADTF-QRWLVFNGSA-N. The full InChI is InChI=1S/C24H25F2N4O6P/c1-13-3-2-4-14(22(13)26)9-28-24(33)20-7-15(25)10-30(20)21(31)12-29-11-18(23(27)32)17-6-5-16(8-19(17)29)37(34,35)36/h2-6,8,11,15,20H,7,9-10,12H2,1H3,(H2,27,32)(H,28,33)(H2,34,35,36)/t15-,20+/m1/s1.
What are the key properties of [3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid?
[3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid has a molecular weight of 534.46 g/mol, XLogP of 1.25, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid is sourced from PubChem (CID 118332639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).