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

C29H32F3N3O — CID 161256535

IUPAC2-[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
SMILESCc1cc(F)c(-c2c(F)cc(C)c(C)c2F)nc1C(=O)Cc1cnccc1[C@H]1C[C@@H](N)[C@@H](C)[C@@H](C)C1
InChIInChI=1S/C29H32F3N3O/c1-14-8-19(11-24(33)17(14)4)21-6-7-34-13-20(21)12-25(36)28-16(3)10-23(31)29(35-28)26-22(30)9-15(2)18(5)27(26)32/h6-7,9-10,13-14,17,19,24H,8,11-12,33H2,1-5H3/t14-,17-,19+,24+/m0/s1
InChIKeyVBZMKYIVEMVJPL-AEVBCJCYSA-N
MW495.59 g/mol
LogP6.39
Rot. Bonds5

About 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

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 (PubChem CID 161256535) has the molecular formula C29H32F3N3O and a molecular weight of 495.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID161256535
Molecular FormulaC29H32F3N3O
Molecular Weight495.59 g/mol
Exact Mass495.25
IUPAC Name2-[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
SMILESCc1cc(F)c(-c2c(F)cc(C)c(C)c2F)nc1C(=O)Cc1cnccc1[C@H]1C[C@@H](N)[C@@H](C)[C@@H](C)C1
InChIInChI=1S/C29H32F3N3O/c1-14-8-19(11-24(33)17(14)4)21-6-7-34-13-20(21)12-25(36)28-16(3)10-23(31)29(35-28)26-22(30)9-15(2)18(5)27(26)32/h6-7,9-10,13-14,17,19,24H,8,11-12,33H2,1-5H3/t14-,17-,19+,24+/m0/s1
InChIKeyVBZMKYIVEMVJPL-AEVBCJCYSA-N
XLogP6.39
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(F)c(-c2c(F)cc(C)c(C)c2F)nc1C(=O)Cc1cnccc1[C@H]1C[C@@H](N)[C@@H](C)[C@@H](C)C1.
What is the InChIKey of 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?
The InChIKey is VBZMKYIVEMVJPL-AEVBCJCYSA-N. The full InChI is InChI=1S/C29H32F3N3O/c1-14-8-19(11-24(33)17(14)4)21-6-7-34-13-20(21)12-25(36)28-16(3)10-23(31)29(35-28)26-22(30)9-15(2)18(5)27(26)32/h6-7,9-10,13-14,17,19,24H,8,11-12,33H2,1-5H3/t14-,17-,19+,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 495.59 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161256535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).