(1S,2S,3R,4R)-3-[[5-[(R)-(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(1,1-difluoroethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C35H33F3N4O6S — CID 170363709

IUPAC(1S,2S,3R,4R)-3-[[5-[(R)-(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(1,1-difluoroethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCOc1cc(F)c([C@H](O)c2cnn(Cc3ccccc3)c2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(C)(F)F)c2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C35H33F3N4O6S/c1-35(37,38)49(46,47)25-10-6-9-24(14-25)40-34(45)30-21-11-12-22(13-21)31(30)41-33(44)27-15-26(28(36)16-29(27)48-2)32(43)23-17-39-42(19-23)18-20-7-4-3-5-8-20/h3-12,14-17,19,21-22,30-32,43H,13,18H2,1-2H3,(H,40,45)(H,41,44)/t21-,22+,30+,31-,32-/m1/s1
InChIKeyWRHHZOZFYZXCGQ-FNOHMWBYSA-N
MW694.73 g/mol
LogP5.11
Rot. Bonds11

About (1S,2S,3R,4R)-3-[[5-[(R)-(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(1,1-difluoroethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,3R,4R)-3-[[5-[(R)-(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(1,1-difluoroethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 170363709) has the molecular formula C35H33F3N4O6S and a molecular weight of 694.73 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[5-[(R)-(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(1,1-difluoroethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[[5-[(R)-(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(1,1-difluoroethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID170363709
Molecular FormulaC35H33F3N4O6S
Molecular Weight694.73 g/mol
Exact Mass694.21
IUPAC Name(1S,2S,3R,4R)-3-[[5-[(R)-(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(1,1-difluoroethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCOc1cc(F)c([C@H](O)c2cnn(Cc3ccccc3)c2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(C)(F)F)c2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C35H33F3N4O6S/c1-35(37,38)49(46,47)25-10-6-9-24(14-25)40-34(45)30-21-11-12-22(13-21)31(30)41-33(44)27-15-26(28(36)16-29(27)48-2)32(43)23-17-39-42(19-23)18-20-7-4-3-5-8-20/h3-12,14-17,19,21-22,30-32,43H,13,18H2,1-2H3,(H,40,45)(H,41,44)/t21-,22+,30+,31-,32-/m1/s1
InChIKeyWRHHZOZFYZXCGQ-FNOHMWBYSA-N
XLogP5.11
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.73
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,4R)-3-[[5-[(R)-(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(1,1-difluoroethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Related Compounds

3-[[5-[(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfinyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 167110869
(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
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
(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
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
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
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
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
3-[(5-bromo-4-fluoro-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 167110926
(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
4-[[2-fluoro-4-methoxy-5-[[3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]methyl]benzoic acid
CID 163396120

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[5-[(R)-(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(1,1-difluoroethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,2S,3R,4R)-3-[[5-[(R)-(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(1,1-difluoroethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 170363709) is (1S,2S,3R,4R)-3-[[5-[(R)-(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(1,1-difluoroethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,3R,4R)-3-[[5-[(R)-(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(1,1-difluoroethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,2S,3R,4R)-3-[[5-[(R)-(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(1,1-difluoroethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is COc1cc(F)c([C@H](O)c2cnn(Cc3ccccc3)c2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(C)(F)F)c2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1S,2S,3R,4R)-3-[[5-[(R)-(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(1,1-difluoroethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is WRHHZOZFYZXCGQ-FNOHMWBYSA-N. The full InChI is InChI=1S/C35H33F3N4O6S/c1-35(37,38)49(46,47)25-10-6-9-24(14-25)40-34(45)30-21-11-12-22(13-21)31(30)41-33(44)27-15-26(28(36)16-29(27)48-2)32(43)23-17-39-42(19-23)18-20-7-4-3-5-8-20/h3-12,14-17,19,21-22,30-32,43H,13,18H2,1-2H3,(H,40,45)(H,41,44)/t21-,22+,30+,31-,32-/m1/s1.
What are the key properties of (1S,2S,3R,4R)-3-[[5-[(R)-(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(1,1-difluoroethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2S,3R,4R)-3-[[5-[(R)-(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(1,1-difluoroethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 694.73 g/mol, XLogP of 5.11, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[[5-[(R)-(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(1,1-difluoroethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 170363709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).