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

C25H25F3N4O3 — CID 161289882

IUPAC1-[3-amino-6-(3,5,6-trifluoro-2-pyridinyl)-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(-c3nc(F)c(F)cc3F)ccc2N)C[C@@H](O)[C@]1(C)O
InChIInChI=1S/C25H25F3N4O3/c1-12-7-13(9-21(34)25(12,2)35)15-5-6-30-11-14(15)8-20(33)23-18(29)3-4-19(31-23)22-16(26)10-17(27)24(28)32-22/h3-6,10-13,21,34-35H,7-9,29H2,1-2H3/t12-,13+,21+,25+/m0/s1
InChIKeyVGFCILGYHAVVHZ-SRKJRMGCSA-N
MW486.49 g/mol
LogP3.59
Rot. Bonds5

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

1-[3-amino-6-(3,5,6-trifluoro-2-pyridinyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone (PubChem CID 161289882) has the molecular formula C25H25F3N4O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is 1-[3-amino-6-(3,5,6-trifluoro-2-pyridinyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-6-(3,5,6-trifluoro-2-pyridinyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone
PubChem CID161289882
Molecular FormulaC25H25F3N4O3
Molecular Weight486.49 g/mol
Exact Mass486.19
IUPAC Name1-[3-amino-6-(3,5,6-trifluoro-2-pyridinyl)-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(-c3nc(F)c(F)cc3F)ccc2N)C[C@@H](O)[C@]1(C)O
InChIInChI=1S/C25H25F3N4O3/c1-12-7-13(9-21(34)25(12,2)35)15-5-6-30-11-14(15)8-20(33)23-18(29)3-4-19(31-23)22-16(26)10-17(27)24(28)32-22/h3-6,10-13,21,34-35H,7-9,29H2,1-2H3/t12-,13+,21+,25+/m0/s1
InChIKeyVGFCILGYHAVVHZ-SRKJRMGCSA-N
XLogP3.59
TPSA122.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

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
1-[6-(6-acetyl-3-fluoro-2-pyridinyl)-3-amino-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone
CID 157419652
1-[3-amino-6-(1,5-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone
CID 158498912
3-amino-6-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide
CID 66554686
1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(1S,3S,4S,5R)-4-ethyl-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]ethanone
CID 159786838
1-[3-amino-6-(2-fluoro-5-propoxyphenyl)-2-pyridinyl]-2-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]ethanone
CID 147143078
6-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 70656288
2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-2-pyridinyl]ethanone
CID 148706033
2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-hydroxyphenyl)-2-pyridinyl]ethanone
CID 158070970
2-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-3,4-dimethylphenyl)-5-fluoro-3-methyl-2-pyridinyl]ethanone
CID 161256535
2-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone
CID 148823628
1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]ethanone
CID 147853496

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(3,5,6-trifluoro-2-pyridinyl)-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-(3,5,6-trifluoro-2-pyridinyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone (CID 161289882) is 1-[3-amino-6-(3,5,6-trifluoro-2-pyridinyl)-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-(3,5,6-trifluoro-2-pyridinyl)-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-(3,5,6-trifluoro-2-pyridinyl)-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(-c3nc(F)c(F)cc3F)ccc2N)C[C@@H](O)[C@]1(C)O.
What is the InChIKey of 1-[3-amino-6-(3,5,6-trifluoro-2-pyridinyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone?
The InChIKey is VGFCILGYHAVVHZ-SRKJRMGCSA-N. The full InChI is InChI=1S/C25H25F3N4O3/c1-12-7-13(9-21(34)25(12,2)35)15-5-6-30-11-14(15)8-20(33)23-18(29)3-4-19(31-23)22-16(26)10-17(27)24(28)32-22/h3-6,10-13,21,34-35H,7-9,29H2,1-2H3/t12-,13+,21+,25+/m0/s1.
What are the key properties of 1-[3-amino-6-(3,5,6-trifluoro-2-pyridinyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone?
1-[3-amino-6-(3,5,6-trifluoro-2-pyridinyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone has a molecular weight of 486.49 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-(3,5,6-trifluoro-2-pyridinyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone is sourced from PubChem (CID 161289882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).