1-[2-[[2-[[2-[(2,2-difluorocyclopropyl)methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C37H51F2N5O4S — CID 178018926

About 1-[2-[[2-[[2-[(2,2-difluorocyclopropyl)methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-[[2-[[2-[(2,2-difluorocyclopropyl)methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 178018926) has the molecular formula C37H51F2N5O4S and a molecular weight of 699.91 g/mol. Its IUPAC name is 1-[2-[[2-[[2-[(2,2-difluorocyclopropyl)methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[2-[[2-[(2,2-difluorocyclopropyl)methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 178018926
• Molecular Formula: C37H51F2N5O4S
• Molecular Weight: 699.91 g/mol
• Exact Mass: 699.36
• IUPAC Name: 1-[2-[[2-[[2-[(2,2-difluorocyclopropyl)methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(NC(=O)COC2CCC3(CC2)CCN(CC2CC2(F)F)C3)C(C)(C)C)cc1
• InChI: InChI=1S/C37H51F2N5O4S/c1-24-31(49-23-41-24)26-9-7-25(8-10-26)19-40-33(46)29-6-5-16-44(29)34(47)32(35(2,3)4)42-30(45)21-48-28-11-13-36(14-12-28)15-17-43(22-36)20-27-18-37(27,38)39/h7-10,23,27-29,32H,5-6,11-22H2,1-4H3,(H,40,46)(H,42,45)
• InChIKey: ZQPGDVBMWZFBRI-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.91
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[2-[(2,2-difluorocyclopropyl)methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[[2-[[2-[(2,2-difluorocyclopropyl)methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 178018926) is 1-[2-[[2-[[2-[(2,2-difluorocyclopropyl)methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[[2-[[2-[(2,2-difluorocyclopropyl)methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[[2-[[2-[(2,2-difluorocyclopropyl)methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(NC(=O)COC2CCC3(CC2)CCN(CC2CC2(F)F)C3)C(C)(C)C)cc1.

What is the InChIKey of 1-[2-[[2-[[2-[(2,2-difluorocyclopropyl)methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is ZQPGDVBMWZFBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51F2N5O4S/c1-24-31(49-23-41-24)26-9-7-25(8-10-26)19-40-33(46)29-6-5-16-44(29)34(47)32(35(2,3)4)42-30(45)21-48-28-11-13-36(14-12-28)15-17-43(22-36)20-27-18-37(27,38)39/h7-10,23,27-29,32H,5-6,11-22H2,1-4H3,(H,40,46)(H,42,45).

What are the key properties of 1-[2-[[2-[[2-[(2,2-difluorocyclopropyl)methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[2-[[2-[[2-[(2,2-difluorocyclopropyl)methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 699.91 g/mol, XLogP of 5.56, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[[2-[(2,2-difluorocyclopropyl)methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 178018926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).