2-[(S)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate;2-[(R)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate

C58H68F4N8O8S2 — CID 158170394

IUPAC2-[(S)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate;2-[(R)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc([C@](C)(O)C3CCC(C(=O)OCC[S@@](C)=O)CC3)nc2)c1.Cc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc([C@](C)(O)C3CCC(C(=O)OCC[S@](C)=O)CC3)nc2)c1
InChIInChI=1S/2C29H34F2N4O4S/c2*1-18-14-23(34-26(15-18)35-25-16-20(27(30)31)10-11-32-25)21-6-9-24(33-17-21)29(2,37)22-7-4-19(5-8-22)28(36)39-12-13-40(3)38/h2*6,9-11,14-17,19,22,27,37H,4-5,7-8,12-13H2,1-3H3,(H,32,34,35)/t19?,22?,29-,40+;19?,22?,29-,40-/m11/s1
InChIKeyFXJLSAGSSJLWRU-UOYOKAMMSA-N
MW1145.36 g/mol
LogP10.93
Rot. Bonds20

About 2-[(S)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate;2-[(R)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate

2-[(S)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate;2-[(R)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate (PubChem CID 158170394) has the molecular formula C58H68F4N8O8S2 and a molecular weight of 1145.36 g/mol. Its IUPAC name is 2-[(S)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate;2-[(R)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-[(S)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate;2-[(R)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
PubChem CID158170394
Molecular FormulaC58H68F4N8O8S2
Molecular Weight1145.36 g/mol
Exact Mass1144.45
IUPAC Name2-[(S)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate;2-[(R)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc([C@](C)(O)C3CCC(C(=O)OCC[S@@](C)=O)CC3)nc2)c1.Cc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc([C@](C)(O)C3CCC(C(=O)OCC[S@](C)=O)CC3)nc2)c1
InChIInChI=1S/2C29H34F2N4O4S/c2*1-18-14-23(34-26(15-18)35-25-16-20(27(30)31)10-11-32-25)21-6-9-24(33-17-21)29(2,37)22-7-4-19(5-8-22)28(36)39-12-13-40(3)38/h2*6,9-11,14-17,19,22,27,37H,4-5,7-8,12-13H2,1-3H3,(H,32,34,35)/t19?,22?,29-,40+;19?,22?,29-,40-/m11/s1
InChIKeyFXJLSAGSSJLWRU-UOYOKAMMSA-N
XLogP10.93
TPSA228.60 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.36
LogP ≤ 510.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 2-[(S)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate;2-[(R)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-Hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]ethyl]cyclohexane-1-carboxylic acid
CID 70675839
4-[1-[5-[6-[[4-(Difluoromethyl)pyridin-2-yl]amino]-4-methylpyridin-2-yl]pyridin-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
CID 70982532
4-[Cyclopropyl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid
CID 71469156
4-[1-[5-[4-Cyclopropyl-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
CID 90372742
4-[1-[5-[6-[[4-(Difluoromethyl)-2-pyridinyl]amino]-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
CID 90372935
4-[1-Hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]propyl]cyclohexane-1-carboxylic acid
CID 119098901
4-[1-[5-[6-[[4-(Difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid
CID 119098902
4-[1-[5-[6-[[4-(Difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
CID 119099050
Propyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
CID 70982551
2-Methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
CID 70982709
Pentyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
CID 70982747
Ethyl 4-[1-[5-[6-[[4-(difluoromethyl)pyridin-2-yl]amino]-4-methylpyridin-2-yl]pyridin-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylate
CID 70982759

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate;2-[(R)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
The IUPAC name of 2-[(S)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate;2-[(R)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate (CID 158170394) is 2-[(S)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate;2-[(R)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 2-[(S)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate;2-[(R)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
The canonical SMILES for 2-[(S)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate;2-[(R)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate is Cc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc([C@](C)(O)C3CCC(C(=O)OCC[S@@](C)=O)CC3)nc2)c1.Cc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc([C@](C)(O)C3CCC(C(=O)OCC[S@](C)=O)CC3)nc2)c1.
What is the InChIKey of 2-[(S)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate;2-[(R)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
The InChIKey is FXJLSAGSSJLWRU-UOYOKAMMSA-N. The full InChI is InChI=1S/2C29H34F2N4O4S/c2*1-18-14-23(34-26(15-18)35-25-16-20(27(30)31)10-11-32-25)21-6-9-24(33-17-21)29(2,37)22-7-4-19(5-8-22)28(36)39-12-13-40(3)38/h2*6,9-11,14-17,19,22,27,37H,4-5,7-8,12-13H2,1-3H3,(H,32,34,35)/t19?,22?,29-,40+;19?,22?,29-,40-/m11/s1.
What are the key properties of 2-[(S)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate;2-[(R)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
2-[(S)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate;2-[(R)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate has a molecular weight of 1145.36 g/mol, XLogP of 10.93, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate;2-[(R)-methylsulfinyl]ethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 158170394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).