2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone

C109H114F12N12O8 — CID 162265956

IUPAC2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone
SMILESCCO[C@@H]1[C@H](C)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(C)cc3F)n2)C[C@@H]1N.CCO[C@@H]1[C@H](C)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1N.CCO[C@@H]1[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(C)cc3F)n2)C[C@@H]1C.CO[C@@H]1[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C
InChIInChI=1S/2C28H30F3N3O2.C27H28F3N3O2.C26H26F3N3O2/c2*1-4-36-28-16(3)11-17(12-23(28)32)19-7-8-33-14-18(19)13-25(35)24-6-5-20(29)27(34-24)26-21(30)9-15(2)10-22(26)31;1-3-35-27-15(2)11-16(12-22(27)31)18-9-10-32-14-17(18)13-24(34)23-8-7-21(30)26(33-23)25-19(28)5-4-6-20(25)29;1-14-10-15(11-21(30)26(14)34-2)17-8-9-31-13-16(17)12-23(33)22-7-6-20(29)25(32-22)24-18(27)4-3-5-19(24)28/h2*5-10,14,16-17,23,28H,4,11-13,32H2,1-3H3;4-10,14-16,22,27H,3,11-13,31H2,1-2H3;3-9,13-15,21,26H,10-12,30H2,1-2H3/t2*16-,17+,23+,28-;15-,16+,22+,27-;14-,15+,21+,26-/m1010/s1
InChIKeyZZXBSUFUFCJHRO-PKKVUIONSA-N
MW1948.16 g/mol
LogP21.16
Rot. Bonds27

About 2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone

2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone (PubChem CID 162265956) has the molecular formula C109H114F12N12O8 and a molecular weight of 1948.16 g/mol. Its IUPAC name is 2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone
PubChem CID162265956
Molecular FormulaC109H114F12N12O8
Molecular Weight1948.16 g/mol
Exact Mass1946.87
IUPAC Name2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone
SMILESCCO[C@@H]1[C@H](C)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(C)cc3F)n2)C[C@@H]1N.CCO[C@@H]1[C@H](C)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1N.CCO[C@@H]1[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(C)cc3F)n2)C[C@@H]1C.CO[C@@H]1[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C
InChIInChI=1S/2C28H30F3N3O2.C27H28F3N3O2.C26H26F3N3O2/c2*1-4-36-28-16(3)11-17(12-23(28)32)19-7-8-33-14-18(19)13-25(35)24-6-5-20(29)27(34-24)26-21(30)9-15(2)10-22(26)31;1-3-35-27-15(2)11-16(12-22(27)31)18-9-10-32-14-17(18)13-24(34)23-8-7-21(30)26(33-23)25-19(28)5-4-6-20(25)29;1-14-10-15(11-21(30)26(14)34-2)17-8-9-31-13-16(17)12-23(33)22-7-6-20(29)25(32-22)24-18(27)4-3-5-19(24)28/h2*5-10,14,16-17,23,28H,4,11-13,32H2,1-3H3;4-10,14-16,22,27H,3,11-13,31H2,1-2H3;3-9,13-15,21,26H,10-12,30H2,1-2H3/t2*16-,17+,23+,28-;15-,16+,22+,27-;14-,15+,21+,26-/m1010/s1
InChIKeyZZXBSUFUFCJHRO-PKKVUIONSA-N
XLogP21.16
TPSA312.40 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001948.16
LogP ≤ 521.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone?
The IUPAC name of 2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone (CID 162265956) is 2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone?
The canonical SMILES for 2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone is CCO[C@@H]1[C@H](C)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(C)cc3F)n2)C[C@@H]1N.CCO[C@@H]1[C@H](C)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1N.CCO[C@@H]1[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(C)cc3F)n2)C[C@@H]1C.CO[C@@H]1[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C.
What is the InChIKey of 2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone?
The InChIKey is ZZXBSUFUFCJHRO-PKKVUIONSA-N. The full InChI is InChI=1S/2C28H30F3N3O2.C27H28F3N3O2.C26H26F3N3O2/c2*1-4-36-28-16(3)11-17(12-23(28)32)19-7-8-33-14-18(19)13-25(35)24-6-5-20(29)27(34-24)26-21(30)9-15(2)10-22(26)31;1-3-35-27-15(2)11-16(12-22(27)31)18-9-10-32-14-17(18)13-24(34)23-8-7-21(30)26(33-23)25-19(28)5-4-6-20(25)29;1-14-10-15(11-21(30)26(14)34-2)17-8-9-31-13-16(17)12-23(33)22-7-6-20(29)25(32-22)24-18(27)4-3-5-19(24)28/h2*5-10,14,16-17,23,28H,4,11-13,32H2,1-3H3;4-10,14-16,22,27H,3,11-13,31H2,1-2H3;3-9,13-15,21,26H,10-12,30H2,1-2H3/t2*16-,17+,23+,28-;15-,16+,22+,27-;14-,15+,21+,26-/m1010/s1.
What are the key properties of 2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone?
2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone has a molecular weight of 1948.16 g/mol, XLogP of 21.16, 27 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone is sourced from PubChem (CID 162265956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).