2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)pyrimidin-4-yl]ethanone

C25H26F2N4O3S — CID 158582236

IUPAC2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)pyrimidin-4-yl]ethanone
SMILESC[C@H]1C[C@@H](c2ccncc2CC(=O)c2ccnc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1S(C)(=O)=O
InChIInChI=1S/C25H26F2N4O3S/c1-14-10-15(11-20(28)24(14)35(2,33)34)17-6-8-29-13-16(17)12-22(32)21-7-9-30-25(31-21)23-18(26)4-3-5-19(23)27/h3-9,13-15,20,24H,10-12,28H2,1-2H3/t14-,15+,20+,24-/m0/s1
InChIKeyHTJWMVZDQOGURA-JWGOKDHHSA-N
MW500.57 g/mol
LogP3.50
Rot. Bonds6

About 2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)pyrimidin-4-yl]ethanone

2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)pyrimidin-4-yl]ethanone (PubChem CID 158582236) has the molecular formula C25H26F2N4O3S and a molecular weight of 500.57 g/mol. Its IUPAC name is 2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)pyrimidin-4-yl]ethanone
PubChem CID158582236
Molecular FormulaC25H26F2N4O3S
Molecular Weight500.57 g/mol
Exact Mass500.17
IUPAC Name2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)pyrimidin-4-yl]ethanone
SMILESC[C@H]1C[C@@H](c2ccncc2CC(=O)c2ccnc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1S(C)(=O)=O
InChIInChI=1S/C25H26F2N4O3S/c1-14-10-15(11-20(28)24(14)35(2,33)34)17-6-8-29-13-16(17)12-22(32)21-7-9-30-25(31-21)23-18(26)4-3-5-19(23)27/h3-9,13-15,20,24H,10-12,28H2,1-2H3/t14-,15+,20+,24-/m0/s1
InChIKeyHTJWMVZDQOGURA-JWGOKDHHSA-N
XLogP3.50
TPSA115.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)pyrimidin-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)pyrimidin-4-yl]ethanone?
The IUPAC name of 2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)pyrimidin-4-yl]ethanone (CID 158582236) is 2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)pyrimidin-4-yl]ethanone.
What is the SMILES notation for 2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)pyrimidin-4-yl]ethanone?
The canonical SMILES for 2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)pyrimidin-4-yl]ethanone is C[C@H]1C[C@@H](c2ccncc2CC(=O)c2ccnc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1S(C)(=O)=O.
What is the InChIKey of 2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)pyrimidin-4-yl]ethanone?
The InChIKey is HTJWMVZDQOGURA-JWGOKDHHSA-N. The full InChI is InChI=1S/C25H26F2N4O3S/c1-14-10-15(11-20(28)24(14)35(2,33)34)17-6-8-29-13-16(17)12-22(32)21-7-9-30-25(31-21)23-18(26)4-3-5-19(23)27/h3-9,13-15,20,24H,10-12,28H2,1-2H3/t14-,15+,20+,24-/m0/s1.
What are the key properties of 2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)pyrimidin-4-yl]ethanone?
2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)pyrimidin-4-yl]ethanone has a molecular weight of 500.57 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)pyrimidin-4-yl]ethanone is sourced from PubChem (CID 158582236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).