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

C27H29FN4O4 — CID 157419652

IUPAC1-[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
SMILESCC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Cc3cnccc3[C@H]3C[C@@H](O)[C@](C)(O)[C@@H](C)C3)n2)n1
InChIInChI=1S/C27H29FN4O4/c1-14-10-16(12-24(35)27(14,3)36)18-8-9-30-13-17(18)11-23(34)26-20(29)5-7-22(32-26)25-19(28)4-6-21(31-25)15(2)33/h4-9,13-14,16,24,35-36H,10-12,29H2,1-3H3/t14-,16+,24+,27+/m0/s1
InChIKeyBPGIECXZANGTQV-VDLIVYDPSA-N
MW492.55 g/mol
LogP3.51
Rot. Bonds6

About 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

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 (PubChem CID 157419652) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID157419652
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name1-[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
SMILESCC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Cc3cnccc3[C@H]3C[C@@H](O)[C@](C)(O)[C@@H](C)C3)n2)n1
InChIInChI=1S/C27H29FN4O4/c1-14-10-16(12-24(35)27(14,3)36)18-8-9-30-13-17(18)11-23(34)26-20(29)5-7-22(32-26)25-19(28)4-6-21(31-25)15(2)33/h4-9,13-14,16,24,35-36H,10-12,29H2,1-3H3/t14-,16+,24+,27+/m0/s1
InChIKeyBPGIECXZANGTQV-VDLIVYDPSA-N
XLogP3.51
TPSA139.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-[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
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
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
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-[5-fluoro-6-(2-fluoro-5-hydroxyphenyl)-2-pyridinyl]ethanone
CID 158070970
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
2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2,3,6-trifluorophenyl)-2-pyridinyl]ethanone
CID 153085054
6-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-N-[4-[(1S,3S,4S,5R)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 70660752
6-(4-cyano-2-fluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 66554863
2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-pyridinyl]ethanone
CID 161367078

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Cc3cnccc3[C@H]3C[C@@H](O)[C@](C)(O)[C@@H](C)C3)n2)n1.
What is the InChIKey of 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?
The InChIKey is BPGIECXZANGTQV-VDLIVYDPSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-14-10-16(12-24(35)27(14,3)36)18-8-9-30-13-17(18)11-23(34)26-20(29)5-7-22(32-26)25-19(28)4-6-21(31-25)15(2)33/h4-9,13-14,16,24,35-36H,10-12,29H2,1-3H3/t14-,16+,24+,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 492.55 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157419652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).