2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]ethanone

C31H36F3N3O5S — CID 157280213

About 2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]ethanone

2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]ethanone (PubChem CID 157280213) has the molecular formula C31H36F3N3O5S and a molecular weight of 619.71 g/mol. Its IUPAC name is 2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]ethanone
• PubChem CID: 157280213
• Molecular Formula: C31H36F3N3O5S
• Molecular Weight: 619.71 g/mol
• Exact Mass: 619.23
• IUPAC Name: 2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]ethanone
• SMILES: CC(C)Oc1cc(F)c(-c2nc(C(=O)Cc3cnccc3[C@H]3C[C@@H](N)[C@@H](OCCS(C)(=O)=O)[C@@H](C)C3)ccc2F)c(F)c1
• InChI: InChI=1S/C31H36F3N3O5S/c1-17(2)42-21-14-24(33)29(25(34)15-21)30-23(32)5-6-27(37-30)28(38)13-20-16-36-8-7-22(20)19-11-18(3)31(26(35)12-19)41-9-10-43(4,39)40/h5-8,14-19,26,31H,9-13,35H2,1-4H3/t18-,19+,26+,31-/m0/s1
• InChIKey: MVCVIPRDPMITGZ-CRCPTHGHSA-N
• XLogP: 5.04
• TPSA: 121.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.71
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]ethanone?

The IUPAC name of 2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]ethanone (CID 157280213) is 2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]ethanone.

What is the SMILES notation for 2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]ethanone?

The canonical SMILES for 2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]ethanone is CC(C)Oc1cc(F)c(-c2nc(C(=O)Cc3cnccc3[C@H]3C[C@@H](N)[C@@H](OCCS(C)(=O)=O)[C@@H](C)C3)ccc2F)c(F)c1.

What is the InChIKey of 2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]ethanone?

The InChIKey is MVCVIPRDPMITGZ-CRCPTHGHSA-N. The full InChI is InChI=1S/C31H36F3N3O5S/c1-17(2)42-21-14-24(33)29(25(34)15-21)30-23(32)5-6-27(37-30)28(38)13-20-16-36-8-7-22(20)19-11-18(3)31(26(35)12-19)41-9-10-43(4,39)40/h5-8,14-19,26,31H,9-13,35H2,1-4H3/t18-,19+,26+,31-/m0/s1.

What are the key properties of 2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]ethanone?

2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]ethanone has a molecular weight of 619.71 g/mol, XLogP of 5.04, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]ethanone is sourced from PubChem (CID 157280213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).