1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone

C26H27F2N3O3 — CID 160852286

IUPAC1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone
SMILESC[C@H]1C[C@@H](c2ccncc2CC(=O)c2nc(-c3c(F)cccc3F)ccc2N)C[C@@H](O)[C@]1(C)O
InChIInChI=1S/C26H27F2N3O3/c1-14-10-15(12-23(33)26(14,2)34)17-8-9-30-13-16(17)11-22(32)25-20(29)6-7-21(31-25)24-18(27)4-3-5-19(24)28/h3-9,13-15,23,33-34H,10-12,29H2,1-2H3/t14-,15+,23+,26+/m0/s1
InChIKeySJKLATPCTRCKRK-SHBKQXGISA-N
MW467.52 g/mol
LogP4.05
Rot. Bonds5

About 1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone

1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone (PubChem CID 160852286) has the molecular formula C26H27F2N3O3 and a molecular weight of 467.52 g/mol. Its IUPAC name is 1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone
PubChem CID160852286
Molecular FormulaC26H27F2N3O3
Molecular Weight467.52 g/mol
Exact Mass467.20
IUPAC Name1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone
SMILESC[C@H]1C[C@@H](c2ccncc2CC(=O)c2nc(-c3c(F)cccc3F)ccc2N)C[C@@H](O)[C@]1(C)O
InChIInChI=1S/C26H27F2N3O3/c1-14-10-15(12-23(33)26(14,2)34)17-8-9-30-13-16(17)11-22(32)25-20(29)6-7-21(31-25)24-18(27)4-3-5-19(24)28/h3-9,13-15,23,33-34H,10-12,29H2,1-2H3/t14-,15+,23+,26+/m0/s1
InChIKeySJKLATPCTRCKRK-SHBKQXGISA-N
XLogP4.05
TPSA109.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone?
The IUPAC name of 1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone (CID 160852286) is 1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone is C[C@H]1C[C@@H](c2ccncc2CC(=O)c2nc(-c3c(F)cccc3F)ccc2N)C[C@@H](O)[C@]1(C)O.
What is the InChIKey of 1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone?
The InChIKey is SJKLATPCTRCKRK-SHBKQXGISA-N. The full InChI is InChI=1S/C26H27F2N3O3/c1-14-10-15(12-23(33)26(14,2)34)17-8-9-30-13-16(17)11-22(32)25-20(29)6-7-21(31-25)24-18(27)4-3-5-19(24)28/h3-9,13-15,23,33-34H,10-12,29H2,1-2H3/t14-,15+,23+,26+/m0/s1.
What are the key properties of 1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone?
1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone has a molecular weight of 467.52 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone is sourced from PubChem (CID 160852286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).