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

C23H27F2N3O3S — CID 169036823

IUPAC(6S,7S)-N-(2-fluoroethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide
SMILESCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3ccccc3)c2F)N(C(=O)NCCF)CC12CC2
InChIInChI=1S/C23H27F2N3O3S/c1-32(30,31)27-21-19(28(15-23(21)10-11-23)22(29)26-13-12-24)14-17-8-5-9-18(20(17)25)16-6-3-2-4-7-16/h2-9,19,21,27H,10-15H2,1H3,(H,26,29)/t19-,21+/m0/s1
InChIKeyIZFHWMOXPQCHAM-PZJWPPBQSA-N
MW463.55 g/mol
LogP3.10
Rot. Bonds7

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

(6S,7S)-N-(2-fluoroethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide (PubChem CID 169036823) has the molecular formula C23H27F2N3O3S and a molecular weight of 463.55 g/mol. Its IUPAC name is (6S,7S)-N-(2-fluoroethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide.

Molecular Properties

Compound Name(6S,7S)-N-(2-fluoroethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide
PubChem CID169036823
Molecular FormulaC23H27F2N3O3S
Molecular Weight463.55 g/mol
Exact Mass463.17
IUPAC Name(6S,7S)-N-(2-fluoroethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide
SMILESCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3ccccc3)c2F)N(C(=O)NCCF)CC12CC2
InChIInChI=1S/C23H27F2N3O3S/c1-32(30,31)27-21-19(28(15-23(21)10-11-23)22(29)26-13-12-24)14-17-8-5-9-18(20(17)25)16-6-3-2-4-7-16/h2-9,19,21,27H,10-15H2,1H3,(H,26,29)/t19-,21+/m0/s1
InChIKeyIZFHWMOXPQCHAM-PZJWPPBQSA-N
XLogP3.10
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-(2-hydroxyethyl)-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036643
(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-1-fluoropropan-2-yl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036598
(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
N-[(6S,7S)-5-(3,3-difluoroazetidine-1-carbonyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036785
N-[5-(3-fluorocyclobutanecarbonyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036428
N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2S)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 162749652
(6S,7S)-N-(2-cyanoethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N-methyl-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036513
(6S,7S)-7-(fluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-2-fluoropropyl]-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036642
(6S,7S)-7-(difluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(1-methoxycyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036376
N-[5-(2,2-dimethylpropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036680
N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036771
N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-propanoyl-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036401

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-N-(2-fluoroethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide?
The IUPAC name of (6S,7S)-N-(2-fluoroethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide (CID 169036823) is (6S,7S)-N-(2-fluoroethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide.
What is the SMILES notation for (6S,7S)-N-(2-fluoroethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide?
The canonical SMILES for (6S,7S)-N-(2-fluoroethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide is CS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3ccccc3)c2F)N(C(=O)NCCF)CC12CC2.
What is the InChIKey of (6S,7S)-N-(2-fluoroethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide?
The InChIKey is IZFHWMOXPQCHAM-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H27F2N3O3S/c1-32(30,31)27-21-19(28(15-23(21)10-11-23)22(29)26-13-12-24)14-17-8-5-9-18(20(17)25)16-6-3-2-4-7-16/h2-9,19,21,27H,10-15H2,1H3,(H,26,29)/t19-,21+/m0/s1.
What are the key properties of (6S,7S)-N-(2-fluoroethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide?
(6S,7S)-N-(2-fluoroethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide has a molecular weight of 463.55 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-N-(2-fluoroethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide is sourced from PubChem (CID 169036823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).