3-[5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]pyrazin-2-yl]propanoic acid

C30H28F4N4O7S — CID 167398503

IUPAC3-[5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]pyrazin-2-yl]propanoic acid
SMILESCOc1cc(F)c(-c2cnc(CCC(=O)O)cn2)cc1C(=O)N[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C30H28F4N4O7S/c1-45-24-12-22(31)20(23-14-35-18(13-36-23)7-8-25(39)40)11-21(24)28(41)38-27-16-6-5-15(9-16)26(27)29(42)37-17-3-2-4-19(10-17)46(43,44)30(32,33)34/h2-4,10-16,26-27H,5-9H2,1H3,(H,37,42)(H,38,41)(H,39,40)/t15-,16+,26-,27+/m1/s1
InChIKeyOFKCOZYZGUIIGU-TWVCAKMZSA-N
MW664.63 g/mol
LogP4.39
Rot. Bonds10

About 3-[5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]pyrazin-2-yl]propanoic acid

3-[5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]pyrazin-2-yl]propanoic acid (PubChem CID 167398503) has the molecular formula C30H28F4N4O7S and a molecular weight of 664.63 g/mol. Its IUPAC name is 3-[5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]pyrazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]pyrazin-2-yl]propanoic acid
PubChem CID167398503
Molecular FormulaC30H28F4N4O7S
Molecular Weight664.63 g/mol
Exact Mass664.16
IUPAC Name3-[5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]pyrazin-2-yl]propanoic acid
SMILESCOc1cc(F)c(-c2cnc(CCC(=O)O)cn2)cc1C(=O)N[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C30H28F4N4O7S/c1-45-24-12-22(31)20(23-14-35-18(13-36-23)7-8-25(39)40)11-21(24)28(41)38-27-16-6-5-15(9-16)26(27)29(42)37-17-3-2-4-19(10-17)46(43,44)30(32,33)34/h2-4,10-16,26-27H,5-9H2,1H3,(H,37,42)(H,38,41)(H,39,40)/t15-,16+,26-,27+/m1/s1
InChIKeyOFKCOZYZGUIIGU-TWVCAKMZSA-N
XLogP4.39
TPSA164.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.63
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]pyrazin-2-yl]propanoic acid with MolForge

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Related Compounds

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
7-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]heptanoic acid
CID 167398480
3-[(4-fluoro-5-hydroxy-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 167110966
(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
4-[[2-fluoro-4-methoxy-5-[[3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]methyl]benzoic acid
CID 163396120
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)-4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]cyclohex-3-ene-1-carboxylic acid
CID 167397907
(2R)-2-(dimethylamino)-3-[4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenyl]propanoic acid
CID 163396092
(1R,2S,3R,4S)-3-[(4-fluoro-2-methoxy-5-octoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 168782634
(2S)-2-(dimethylamino)-2-[3-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenyl]acetic acid
CID 167110930
(1R,2S,3R,4S)-3-[[5-[(3-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 167398240
3-[4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170310827

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]pyrazin-2-yl]propanoic acid?
The IUPAC name of 3-[5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]pyrazin-2-yl]propanoic acid (CID 167398503) is 3-[5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]pyrazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]pyrazin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]pyrazin-2-yl]propanoic acid is COc1cc(F)c(-c2cnc(CCC(=O)O)cn2)cc1C(=O)N[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 3-[5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]pyrazin-2-yl]propanoic acid?
The InChIKey is OFKCOZYZGUIIGU-TWVCAKMZSA-N. The full InChI is InChI=1S/C30H28F4N4O7S/c1-45-24-12-22(31)20(23-14-35-18(13-36-23)7-8-25(39)40)11-21(24)28(41)38-27-16-6-5-15(9-16)26(27)29(42)37-17-3-2-4-19(10-17)46(43,44)30(32,33)34/h2-4,10-16,26-27H,5-9H2,1H3,(H,37,42)(H,38,41)(H,39,40)/t15-,16+,26-,27+/m1/s1.
What are the key properties of 3-[5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]pyrazin-2-yl]propanoic acid?
3-[5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]pyrazin-2-yl]propanoic acid has a molecular weight of 664.63 g/mol, XLogP of 4.39, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]pyrazin-2-yl]propanoic acid is sourced from PubChem (CID 167398503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).