(6S,7S)-7-(difluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(1-methoxycyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide

C26H30F3N3O4S — CID 169036376

About (6S,7S)-7-(difluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(1-methoxycyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide

(6S,7S)-7-(difluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(1-methoxycyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide (PubChem CID 169036376) has the molecular formula C26H30F3N3O4S and a molecular weight of 537.60 g/mol. Its IUPAC name is (6S,7S)-7-(difluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(1-methoxycyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide.

Molecular Properties

• Compound Name: (6S,7S)-7-(difluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(1-methoxycyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide
• PubChem CID: 169036376
• Molecular Formula: C26H30F3N3O4S
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.19
• IUPAC Name: (6S,7S)-7-(difluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(1-methoxycyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide
• SMILES: COC1(CNC(=O)N2CC3(CC3)[C@H](NS(=O)(=O)C(F)F)[C@@H]2Cc2cccc(-c3ccccc3)c2F)CC1
• InChI: InChI=1S/C26H30F3N3O4S/c1-36-26(12-13-26)15-30-24(33)32-16-25(10-11-25)22(31-37(34,35)23(28)29)20(32)14-18-8-5-9-19(21(18)27)17-6-3-2-4-7-17/h2-9,20,22-23,31H,10-16H2,1H3,(H,30,33)/t20-,22+/m0/s1
• InChIKey: OIWOFAURWHDMLT-RBBKRZOGSA-N
• XLogP: 3.90
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-(difluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(1-methoxycyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide?

The IUPAC name of (6S,7S)-7-(difluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(1-methoxycyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide (CID 169036376) is (6S,7S)-7-(difluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(1-methoxycyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide.

What is the SMILES notation for (6S,7S)-7-(difluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(1-methoxycyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide?

The canonical SMILES for (6S,7S)-7-(difluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(1-methoxycyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide is COC1(CNC(=O)N2CC3(CC3)[C@H](NS(=O)(=O)C(F)F)[C@@H]2Cc2cccc(-c3ccccc3)c2F)CC1.

What is the InChIKey of (6S,7S)-7-(difluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(1-methoxycyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide?

The InChIKey is OIWOFAURWHDMLT-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H30F3N3O4S/c1-36-26(12-13-26)15-30-24(33)32-16-25(10-11-25)22(31-37(34,35)23(28)29)20(32)14-18-8-5-9-19(21(18)27)17-6-3-2-4-7-17/h2-9,20,22-23,31H,10-16H2,1H3,(H,30,33)/t20-,22+/m0/s1.

What are the key properties of (6S,7S)-7-(difluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(1-methoxycyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide?

(6S,7S)-7-(difluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(1-methoxycyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide has a molecular weight of 537.60 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-(difluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(1-methoxycyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide is sourced from PubChem (CID 169036376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).