5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyridine-2-carboxylic acid

C29H23F4N3O7S — CID 167398374

IUPAC5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyridine-2-carboxylic acid
SMILESCOc1cc(F)c(-c2ccc(C(=O)O)nc2)cc1C(=O)N[C@@H]1[C@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C29H23F4N3O7S/c1-43-23-12-21(30)19(16-7-8-22(28(39)40)34-13-16)11-20(23)26(37)36-25-15-6-5-14(9-15)24(25)27(38)35-17-3-2-4-18(10-17)44(41,42)29(31,32)33/h2-8,10-15,24-25H,9H2,1H3,(H,35,38)(H,36,37)(H,39,40)/t14-,15+,24+,25-/m0/s1
InChIKeyIZMQQLCPSKHBEP-PWQKWESUSA-N
MW633.58 g/mol
LogP4.45
Rot. Bonds8

About 5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyridine-2-carboxylic acid

5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyridine-2-carboxylic acid (PubChem CID 167398374) has the molecular formula C29H23F4N3O7S and a molecular weight of 633.58 g/mol. Its IUPAC name is 5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyridine-2-carboxylic acid
PubChem CID167398374
Molecular FormulaC29H23F4N3O7S
Molecular Weight633.58 g/mol
Exact Mass633.12
IUPAC Name5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyridine-2-carboxylic acid
SMILESCOc1cc(F)c(-c2ccc(C(=O)O)nc2)cc1C(=O)N[C@@H]1[C@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C29H23F4N3O7S/c1-43-23-12-21(30)19(16-7-8-22(28(39)40)34-13-16)11-20(23)26(37)36-25-15-6-5-14(9-15)24(25)27(38)35-17-3-2-4-18(10-17)44(41,42)29(31,32)33/h2-8,10-15,24-25H,9H2,1H3,(H,35,38)(H,36,37)(H,39,40)/t14-,15+,24+,25-/m0/s1
InChIKeyIZMQQLCPSKHBEP-PWQKWESUSA-N
XLogP4.45
TPSA151.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.58
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyrimidine-2-carboxylic acid
CID 167398408
(1S,2S,3R,4R)-3-[[5-(4-ethylphenyl)-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 167398392
(1S,2S,3R,4R)-3-[[5-(4-carbamoylphenyl)-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 163395528
4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]butanoic acid
CID 167110590
tert-butyl N-[2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]ethyl]carbamate
CID 167398174
4-[4-methoxy-3-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]benzoic acid
CID 167397995
(1S,2S,3R,4R)-3-[[4-fluoro-2-methoxy-5-[(3-propan-2-ylphenyl)methoxy]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 168782640
3-[4-methoxy-3-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]propanoic acid
CID 163396130
methyl 4-[2-fluoro-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoate
CID 163396151
2-[4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenoxy]-2-methylpropanoic acid
CID 163395727
(1R,2R,3S,4S)-3-[[4-fluoro-2-methoxy-5-[4-(2-sulfamoylethyl)phenyl]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 163396070
3-[5-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]pyrazin-2-yl]propanoic acid
CID 163396181

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyridine-2-carboxylic acid (CID 167398374) is 5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyridine-2-carboxylic acid is COc1cc(F)c(-c2ccc(C(=O)O)nc2)cc1C(=O)N[C@@H]1[C@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is IZMQQLCPSKHBEP-PWQKWESUSA-N. The full InChI is InChI=1S/C29H23F4N3O7S/c1-43-23-12-21(30)19(16-7-8-22(28(39)40)34-13-16)11-20(23)26(37)36-25-15-6-5-14(9-15)24(25)27(38)35-17-3-2-4-18(10-17)44(41,42)29(31,32)33/h2-8,10-15,24-25H,9H2,1H3,(H,35,38)(H,36,37)(H,39,40)/t14-,15+,24+,25-/m0/s1.
What are the key properties of 5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyridine-2-carboxylic acid?
5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 633.58 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 167398374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).