(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-3-[[1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide

C36H48F3N7O5S — CID 170755627

About (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-3-[[1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide

(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-3-[[1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 170755627) has the molecular formula C36H48F3N7O5S and a molecular weight of 747.88 g/mol. Its IUPAC name is (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-3-[[1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]-1-oxo-1-[4-(trifluoromethyl)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 Properties

• Compound Name: (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-3-[[1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide
• PubChem CID: 170755627
• Molecular Formula: C36H48F3N7O5S
• Molecular Weight: 747.88 g/mol
• Exact Mass: 747.34
• IUPAC Name: (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-3-[[1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide
• SMILES: C[C@@H](OCC1(CO)CC=CCC1)[C@H](NC(=O)[C@@H]1CN(c2ncnc3ncsc23)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CCC(C(F)(F)F)CC1
• InChI: InChI=1S/C36H48F3N7O5S/c1-22(51-19-34(18-47)9-5-4-6-10-34)26(32(50)44-11-7-23(8-12-44)36(37,38)39)43-30(48)25-14-45(29-27-28(40-20-41-29)42-21-52-27)15-35(25)16-46(17-35)31(49)24-13-33(24,2)3/h4-5,20-26,47H,6-19H2,1-3H3,(H,43,48)/t22-,24-,25+,26+,34?/m1/s1
• InChIKey: XDMKSBRPKRLLSV-VXCFCSPBSA-N
• XLogP: 3.81
• TPSA: 141.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	747.88
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-3-[[1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

The IUPAC name of (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-3-[[1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 170755627) is (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-3-[[1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

What is the SMILES notation for (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-3-[[1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

The canonical SMILES for (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-3-[[1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide is C[C@@H](OCC1(CO)CC=CCC1)[C@H](NC(=O)[C@@H]1CN(c2ncnc3ncsc23)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CCC(C(F)(F)F)CC1.

What is the InChIKey of (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-3-[[1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

The InChIKey is XDMKSBRPKRLLSV-VXCFCSPBSA-N. The full InChI is InChI=1S/C36H48F3N7O5S/c1-22(51-19-34(18-47)9-5-4-6-10-34)26(32(50)44-11-7-23(8-12-44)36(37,38)39)43-30(48)25-14-45(29-27-28(40-20-41-29)42-21-52-27)15-35(25)16-46(17-35)31(49)24-13-33(24,2)3/h4-5,20-26,47H,6-19H2,1-3H3,(H,43,48)/t22-,24-,25+,26+,34?/m1/s1.

What are the key properties of (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-3-[[1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-3-[[1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 747.88 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-3-[[1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 170755627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).