(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide;molecular hydrogen

C36H50F3N7O6S — CID 170755637

About (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide;molecular hydrogen

(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide;molecular hydrogen (PubChem CID 170755637) has the molecular formula C36H50F3N7O6S and a molecular weight of 765.90 g/mol. Its IUPAC name is (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide;molecular hydrogen
• PubChem CID: 170755637
• Molecular Formula: C36H50F3N7O6S
• Molecular Weight: 765.90 g/mol
• Exact Mass: 765.35
• IUPAC Name: (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide;molecular hydrogen
• SMILES: C[C@@H](OCC12CCC(CC1)OC2)[C@H](NC(=O)[C@@H]1CN(c2ncnc3ncsc23)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CCC(OC(F)(F)F)CC1.[H][H]
• InChI: InChI=1S/C36H48F3N7O6S.H2/c1-21(50-17-34-8-4-22(5-9-34)51-18-34)26(32(49)44-10-6-23(7-11-44)52-36(37,38)39)43-30(47)25-13-45(29-27-28(40-19-41-29)42-20-53-27)14-35(25)15-46(16-35)31(48)24-12-33(24,2)3;/h19-26H,4-18H2,1-3H3,(H,43,47);1H/t21-,22?,24-,25+,26+,34?;/m1./s1
• InChIKey: XKCGHUQYWNOGDT-RMOHWXKZSA-N
• XLogP: 4.02
• TPSA: 139.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.90
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide;molecular hydrogen?

The IUPAC name of (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide;molecular hydrogen (CID 170755637) is (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide;molecular hydrogen.

What is the SMILES notation for (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide;molecular hydrogen?

The canonical SMILES for (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide;molecular hydrogen is C[C@@H](OCC12CCC(CC1)OC2)[C@H](NC(=O)[C@@H]1CN(c2ncnc3ncsc23)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CCC(OC(F)(F)F)CC1.[H][H].

What is the InChIKey of (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide;molecular hydrogen?

The InChIKey is XKCGHUQYWNOGDT-RMOHWXKZSA-N. The full InChI is InChI=1S/C36H48F3N7O6S.H2/c1-21(50-17-34-8-4-22(5-9-34)51-18-34)26(32(49)44-10-6-23(7-11-44)52-36(37,38)39)43-30(47)25-13-45(29-27-28(40-19-41-29)42-20-53-27)14-35(25)15-46(16-35)31(48)24-12-33(24,2)3;/h19-26H,4-18H2,1-3H3,(H,43,47);1H/t21-,22?,24-,25+,26+,34?;/m1./s1.

What are the key properties of (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide;molecular hydrogen?

(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide;molecular hydrogen has a molecular weight of 765.90 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide;molecular hydrogen is sourced from PubChem (CID 170755637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).