(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

C31H34F4N4O5S — CID 167398240

About (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

(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 (PubChem CID 167398240) has the molecular formula C31H34F4N4O5S and a molecular weight of 650.70 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 167398240
• Molecular Formula: C31H34F4N4O5S
• Molecular Weight: 650.70 g/mol
• Exact Mass: 650.22
• IUPAC Name: (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
• SMILES: COc1cc(F)c(Cn2ccc(C(C)(C)C)n2)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
• InChI: InChI=1S/C31H34F4N4O5S/c1-30(2,3)25-10-11-39(38-25)16-19-13-22(24(44-4)15-23(19)32)28(40)37-27-18-9-8-17(12-18)26(27)29(41)36-20-6-5-7-21(14-20)45(42,43)31(33,34)35/h5-7,10-11,13-15,17-18,26-27H,8-9,12,16H2,1-4H3,(H,36,41)(H,37,40)/t17-,18+,26+,27-/m1/s1
• InChIKey: HFZLEIZXTOLRDT-JDEMJVTFSA-N
• XLogP: 5.45
• TPSA: 119.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.70
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1cc(F)c(Cn2ccc(C(C)(C)C)n2)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 (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?

The InChIKey is HFZLEIZXTOLRDT-JDEMJVTFSA-N. The full InChI is InChI=1S/C31H34F4N4O5S/c1-30(2,3)25-10-11-39(38-25)16-19-13-22(24(44-4)15-23(19)32)28(40)37-27-18-9-8-17(12-18)26(27)29(41)36-20-6-5-7-21(14-20)45(42,43)31(33,34)35/h5-7,10-11,13-15,17-18,26-27H,8-9,12,16H2,1-4H3,(H,36,41)(H,37,40)/t17-,18+,26+,27-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 650.70 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 167398240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).