N-[(3S,3aR,7aR)-2-cyano-6,6-difluoro-3-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-1H-inden-2-yl]methanesulfonamide

C24H24F3N3O2S — CID 154198222

IUPACN-[(3S,3aR,7aR)-2-cyano-6,6-difluoro-3-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-1H-inden-2-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1(C#N)C[C@@H]2CC(F)(F)CC[C@H]2[C@@H]1C=Cc1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C24H24F3N3O2S/c1-33(31,32)30-23(15-28)12-18-13-24(26,27)10-9-21(18)22(23)8-7-20-6-5-17(14-29-20)16-3-2-4-19(25)11-16/h2-8,11,14,18,21-22,30H,9-10,12-13H2,1H3/t18-,21-,22+,23?/m1/s1
InChIKeyFYWFZMBTDQDDKX-ZYGDZFMBSA-N
MW475.54 g/mol
LogP4.78
Rot. Bonds5

About N-[(3S,3aR,7aR)-2-cyano-6,6-difluoro-3-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-1H-inden-2-yl]methanesulfonamide

N-[(3S,3aR,7aR)-2-cyano-6,6-difluoro-3-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-1H-inden-2-yl]methanesulfonamide (PubChem CID 154198222) has the molecular formula C24H24F3N3O2S and a molecular weight of 475.54 g/mol. Its IUPAC name is N-[(3S,3aR,7aR)-2-cyano-6,6-difluoro-3-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-1H-inden-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,3aR,7aR)-2-cyano-6,6-difluoro-3-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-1H-inden-2-yl]methanesulfonamide
PubChem CID154198222
Molecular FormulaC24H24F3N3O2S
Molecular Weight475.54 g/mol
Exact Mass475.15
IUPAC NameN-[(3S,3aR,7aR)-2-cyano-6,6-difluoro-3-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-1H-inden-2-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1(C#N)C[C@@H]2CC(F)(F)CC[C@H]2[C@@H]1C=Cc1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C24H24F3N3O2S/c1-33(31,32)30-23(15-28)12-18-13-24(26,27)10-9-21(18)22(23)8-7-20-6-5-17(14-29-20)16-3-2-4-19(25)11-16/h2-8,11,14,18,21-22,30H,9-10,12-13H2,1H3/t18-,21-,22+,23?/m1/s1
InChIKeyFYWFZMBTDQDDKX-ZYGDZFMBSA-N
XLogP4.78
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3S,3aR,7aR)-2-cyano-6,6-difluoro-3-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-1H-inden-2-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,7aR)-2-cyano-6,6-difluoro-3-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-1H-inden-2-yl]methanesulfonamide?
The IUPAC name of N-[(3S,3aR,7aR)-2-cyano-6,6-difluoro-3-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-1H-inden-2-yl]methanesulfonamide (CID 154198222) is N-[(3S,3aR,7aR)-2-cyano-6,6-difluoro-3-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-1H-inden-2-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,3aR,7aR)-2-cyano-6,6-difluoro-3-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-1H-inden-2-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,3aR,7aR)-2-cyano-6,6-difluoro-3-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-1H-inden-2-yl]methanesulfonamide is CS(=O)(=O)NC1(C#N)C[C@@H]2CC(F)(F)CC[C@H]2[C@@H]1C=Cc1ccc(-c2cccc(F)c2)cn1.
What is the InChIKey of N-[(3S,3aR,7aR)-2-cyano-6,6-difluoro-3-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-1H-inden-2-yl]methanesulfonamide?
The InChIKey is FYWFZMBTDQDDKX-ZYGDZFMBSA-N. The full InChI is InChI=1S/C24H24F3N3O2S/c1-33(31,32)30-23(15-28)12-18-13-24(26,27)10-9-21(18)22(23)8-7-20-6-5-17(14-29-20)16-3-2-4-19(25)11-16/h2-8,11,14,18,21-22,30H,9-10,12-13H2,1H3/t18-,21-,22+,23?/m1/s1.
What are the key properties of N-[(3S,3aR,7aR)-2-cyano-6,6-difluoro-3-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-1H-inden-2-yl]methanesulfonamide?
N-[(3S,3aR,7aR)-2-cyano-6,6-difluoro-3-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-1H-inden-2-yl]methanesulfonamide has a molecular weight of 475.54 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,7aR)-2-cyano-6,6-difluoro-3-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-1H-inden-2-yl]methanesulfonamide is sourced from PubChem (CID 154198222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).