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

C25H29FN4O3S — CID 169036513

IUPAC(6S,7S)-N-(2-cyanoethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N-methyl-5-azaspiro[2.4]heptane-5-carboxamide
SMILESCN(CCC#N)C(=O)N1CC2(CC2)[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2ccccc2)c1F
InChIInChI=1S/C25H29FN4O3S/c1-29(15-7-14-27)24(31)30-17-25(12-13-25)23(28-34(2,32)33)21(30)16-19-10-6-11-20(22(19)26)18-8-4-3-5-9-18/h3-6,8-11,21,23,28H,7,12-13,15-17H2,1-2H3/t21-,23+/m0/s1
InChIKeyIJYCJVIPFZGUJH-JTHBVZDNSA-N
MW484.60 g/mol
LogP3.38
Rot. Bonds7

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

(6S,7S)-N-(2-cyanoethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N-methyl-5-azaspiro[2.4]heptane-5-carboxamide (PubChem CID 169036513) has the molecular formula C25H29FN4O3S and a molecular weight of 484.60 g/mol. Its IUPAC name is (6S,7S)-N-(2-cyanoethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N-methyl-5-azaspiro[2.4]heptane-5-carboxamide.

Molecular Properties

Compound Name(6S,7S)-N-(2-cyanoethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N-methyl-5-azaspiro[2.4]heptane-5-carboxamide
PubChem CID169036513
Molecular FormulaC25H29FN4O3S
Molecular Weight484.60 g/mol
Exact Mass484.19
IUPAC Name(6S,7S)-N-(2-cyanoethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N-methyl-5-azaspiro[2.4]heptane-5-carboxamide
SMILESCN(CCC#N)C(=O)N1CC2(CC2)[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2ccccc2)c1F
InChIInChI=1S/C25H29FN4O3S/c1-29(15-7-14-27)24(31)30-17-25(12-13-25)23(28-34(2,32)33)21(30)16-19-10-6-11-20(22(19)26)18-8-4-3-5-9-18/h3-6,8-11,21,23,28H,7,12-13,15-17H2,1-2H3/t21-,23+/m0/s1
InChIKeyIJYCJVIPFZGUJH-JTHBVZDNSA-N
XLogP3.38
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
(6S,7S)-N-(2-fluoroethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036823
(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]-N-(2-hydroxyethyl)-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036643
(6S,7S)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N,N-dimethyl-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036372
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
N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036771
(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-[5-(2,2-dimethylpropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036680
tert-butyl (6S,7S)-7-(dimethylsulfamoylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 162749754
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-cyanoethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N-methyl-5-azaspiro[2.4]heptane-5-carboxamide?
The IUPAC name of (6S,7S)-N-(2-cyanoethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N-methyl-5-azaspiro[2.4]heptane-5-carboxamide (CID 169036513) is (6S,7S)-N-(2-cyanoethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N-methyl-5-azaspiro[2.4]heptane-5-carboxamide.
What is the SMILES notation for (6S,7S)-N-(2-cyanoethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N-methyl-5-azaspiro[2.4]heptane-5-carboxamide?
The canonical SMILES for (6S,7S)-N-(2-cyanoethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N-methyl-5-azaspiro[2.4]heptane-5-carboxamide is CN(CCC#N)C(=O)N1CC2(CC2)[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2ccccc2)c1F.
What is the InChIKey of (6S,7S)-N-(2-cyanoethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N-methyl-5-azaspiro[2.4]heptane-5-carboxamide?
The InChIKey is IJYCJVIPFZGUJH-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H29FN4O3S/c1-29(15-7-14-27)24(31)30-17-25(12-13-25)23(28-34(2,32)33)21(30)16-19-10-6-11-20(22(19)26)18-8-4-3-5-9-18/h3-6,8-11,21,23,28H,7,12-13,15-17H2,1-2H3/t21-,23+/m0/s1.
What are the key properties of (6S,7S)-N-(2-cyanoethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N-methyl-5-azaspiro[2.4]heptane-5-carboxamide?
(6S,7S)-N-(2-cyanoethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N-methyl-5-azaspiro[2.4]heptane-5-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-N-(2-cyanoethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N-methyl-5-azaspiro[2.4]heptane-5-carboxamide is sourced from PubChem (CID 169036513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).