(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N-[[(3S)-oxolan-3-yl]methyl]-5-azaspiro[2.4]heptane-5-carboxamide

C26H32FN3O4S — CID 169036716

About (6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N-[[(3S)-oxolan-3-yl]methyl]-5-azaspiro[2.4]heptane-5-carboxamide

(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N-[[(3S)-oxolan-3-yl]methyl]-5-azaspiro[2.4]heptane-5-carboxamide (PubChem CID 169036716) has the molecular formula C26H32FN3O4S and a molecular weight of 501.62 g/mol. Its IUPAC name is (6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N-[[(3S)-oxolan-3-yl]methyl]-5-azaspiro[2.4]heptane-5-carboxamide.

Molecular Properties

• Compound Name: (6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N-[[(3S)-oxolan-3-yl]methyl]-5-azaspiro[2.4]heptane-5-carboxamide
• PubChem CID: 169036716
• Molecular Formula: C26H32FN3O4S
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.21
• IUPAC Name: (6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N-[[(3S)-oxolan-3-yl]methyl]-5-azaspiro[2.4]heptane-5-carboxamide
• SMILES: CS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3ccccc3)c2F)N(C(=O)NC[C@@H]2CCOC2)CC12CC2
• InChI: InChI=1S/C26H32FN3O4S/c1-35(32,33)29-24-22(14-20-8-5-9-21(23(20)27)19-6-3-2-4-7-19)30(17-26(24)11-12-26)25(31)28-15-18-10-13-34-16-18/h2-9,18,22,24,29H,10-17H2,1H3,(H,28,31)/t18-,22-,24+/m0/s1
• InChIKey: CPMCIEQDGWJVBU-JKFKMHIGSA-N
• XLogP: 3.16
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N-[[(3S)-oxolan-3-yl]methyl]-5-azaspiro[2.4]heptane-5-carboxamide (CID 169036716) is (6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N-[[(3S)-oxolan-3-yl]methyl]-5-azaspiro[2.4]heptane-5-carboxamide.

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

The canonical SMILES for (6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N-[[(3S)-oxolan-3-yl]methyl]-5-azaspiro[2.4]heptane-5-carboxamide is CS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3ccccc3)c2F)N(C(=O)NC[C@@H]2CCOC2)CC12CC2.

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

The InChIKey is CPMCIEQDGWJVBU-JKFKMHIGSA-N. The full InChI is InChI=1S/C26H32FN3O4S/c1-35(32,33)29-24-22(14-20-8-5-9-21(23(20)27)19-6-3-2-4-7-19)30(17-26(24)11-12-26)25(31)28-15-18-10-13-34-16-18/h2-9,18,22,24,29H,10-17H2,1H3,(H,28,31)/t18-,22-,24+/m0/s1.

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

(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N-[[(3S)-oxolan-3-yl]methyl]-5-azaspiro[2.4]heptane-5-carboxamide has a molecular weight of 501.62 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N-[[(3S)-oxolan-3-yl]methyl]-5-azaspiro[2.4]heptane-5-carboxamide is sourced from PubChem (CID 169036716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).