2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]ethanone

C26H26F3N3O2S — CID 148515072

IUPAC2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]ethanone
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc([S@@](C)=O)cc3F)n2)C1
InChIInChI=1S/C26H26F3N3O2S/c1-14-7-15(9-17(30)8-14)19-5-6-31-13-16(19)10-24(33)23-4-3-20(27)26(32-23)25-21(28)11-18(35(2)34)12-22(25)29/h3-6,11-15,17H,7-10,30H2,1-2H3/t14-,15+,17-,35+/m0/s1
InChIKeyMNGSYZBBDJWQTD-JTXYXYHISA-N
MW501.57 g/mol
LogP4.95
Rot. Bonds6

About 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]ethanone

2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]ethanone (PubChem CID 148515072) has the molecular formula C26H26F3N3O2S and a molecular weight of 501.57 g/mol. Its IUPAC name is 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]ethanone
PubChem CID148515072
Molecular FormulaC26H26F3N3O2S
Molecular Weight501.57 g/mol
Exact Mass501.17
IUPAC Name2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]ethanone
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc([S@@](C)=O)cc3F)n2)C1
InChIInChI=1S/C26H26F3N3O2S/c1-14-7-15(9-17(30)8-14)19-5-6-31-13-16(19)10-24(33)23-4-3-20(27)26(32-23)25-21(28)11-18(35(2)34)12-22(25)29/h3-6,11-15,17H,7-10,30H2,1-2H3/t14-,15+,17-,35+/m0/s1
InChIKeyMNGSYZBBDJWQTD-JTXYXYHISA-N
XLogP4.95
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]ethanone?
The IUPAC name of 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]ethanone (CID 148515072) is 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]ethanone?
The canonical SMILES for 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]ethanone is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc([S@@](C)=O)cc3F)n2)C1.
What is the InChIKey of 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]ethanone?
The InChIKey is MNGSYZBBDJWQTD-JTXYXYHISA-N. The full InChI is InChI=1S/C26H26F3N3O2S/c1-14-7-15(9-17(30)8-14)19-5-6-31-13-16(19)10-24(33)23-4-3-20(27)26(32-23)25-21(28)11-18(35(2)34)12-22(25)29/h3-6,11-15,17H,7-10,30H2,1-2H3/t14-,15+,17-,35+/m0/s1.
What are the key properties of 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]ethanone?
2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]ethanone has a molecular weight of 501.57 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]ethanone is sourced from PubChem (CID 148515072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).