2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3-fluoro-3-methylpiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;ethane;molecular hydrogen

C36H45F3N8O4 — CID 142561831

IUPAC2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3-fluoro-3-methylpiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;ethane;molecular hydrogen
SMILESCC.COc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)[C@@H]5CC5(F)F)CC4(C)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.[H][H]
InChIInChI=1S/C34H37F3N8O4.C2H6.H2/c1-33(35)20-45(31(46)24-16-34(24,36)37)10-8-28(33)49-27-5-3-21(15-22(27)17-38)25-7-9-39-32(40-25)42-29-6-4-26(30(41-29)47-2)44-13-11-43(12-14-44)23-18-48-19-23;1-2;/h3-7,9,15,23-24,28H,8,10-14,16,18-20H2,1-2H3,(H,39,40,41,42);1-2H3;1H/t24-,28?,33?;;/m0../s1
InChIKeyPMNYSLILXIGMSJ-BQGAERLGSA-N
MW710.80 g/mol
LogP5.32
Rot. Bonds9

About 2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3-fluoro-3-methylpiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;ethane;molecular hydrogen

2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3-fluoro-3-methylpiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;ethane;molecular hydrogen (PubChem CID 142561831) has the molecular formula C36H45F3N8O4 and a molecular weight of 710.80 g/mol. Its IUPAC name is 2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3-fluoro-3-methylpiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;ethane;molecular hydrogen.

Molecular Properties

Compound Name2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3-fluoro-3-methylpiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;ethane;molecular hydrogen
PubChem CID142561831
Molecular FormulaC36H45F3N8O4
Molecular Weight710.80 g/mol
Exact Mass710.35
IUPAC Name2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3-fluoro-3-methylpiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;ethane;molecular hydrogen
SMILESCC.COc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)[C@@H]5CC5(F)F)CC4(C)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.[H][H]
InChIInChI=1S/C34H37F3N8O4.C2H6.H2/c1-33(35)20-45(31(46)24-16-34(24,36)37)10-8-28(33)49-27-5-3-21(15-22(27)17-38)25-7-9-39-32(40-25)42-29-6-4-26(30(41-29)47-2)44-13-11-43(12-14-44)23-18-48-19-23;1-2;/h3-7,9,15,23-24,28H,8,10-14,16,18-20H2,1-2H3,(H,39,40,41,42);1-2H3;1H/t24-,28?,33?;;/m0../s1
InChIKeyPMNYSLILXIGMSJ-BQGAERLGSA-N
XLogP5.32
TPSA128.97 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.80
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3-fluoro-3-methylpiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;ethane;molecular hydrogen with MolForge

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Related Compounds

US10040781, Example 259
CID 118978993
US10040781, Example 479
CID 118979102
2-((3,3-difluoro-1-((S)-2-hydroxypropanoyl)piperidin-4-yl)oxy)-5-(4-((4-(4-(oxetan-3-yl)piperazin-1-yl)phenyl)amino)-1,3,5-triazin-2-yl)benzonitrile
CID 118979137
US10040781, Example 155
CID 118979545
(S)-2-((3,3-difluoro-1-(1H-imidazole-5-carbonyl)piperidin-4-yl)oxy)-5-(4-((4-(4-(oxetan-3-yl)piperazin-1-yl)phenyl)amino)-1,3,5-triazin-2-yl)benzonitrile
CID 118979632
US10040781, Example 158
CID 118979638
US10040781, Example 469
CID 118979829
US10040781, Example 262
CID 118979881
US10040781, Example 341
CID 118979898
US10040781, Example 513
CID 118980056
US10040781, Example 252
CID 121247127
US10040781, Example 246
CID 121247128

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3-fluoro-3-methylpiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;ethane;molecular hydrogen?
The IUPAC name of 2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3-fluoro-3-methylpiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;ethane;molecular hydrogen (CID 142561831) is 2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3-fluoro-3-methylpiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;ethane;molecular hydrogen.
What is the SMILES notation for 2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3-fluoro-3-methylpiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;ethane;molecular hydrogen?
The canonical SMILES for 2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3-fluoro-3-methylpiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;ethane;molecular hydrogen is CC.COc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)[C@@H]5CC5(F)F)CC4(C)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.[H][H].
What is the InChIKey of 2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3-fluoro-3-methylpiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;ethane;molecular hydrogen?
The InChIKey is PMNYSLILXIGMSJ-BQGAERLGSA-N. The full InChI is InChI=1S/C34H37F3N8O4.C2H6.H2/c1-33(35)20-45(31(46)24-16-34(24,36)37)10-8-28(33)49-27-5-3-21(15-22(27)17-38)25-7-9-39-32(40-25)42-29-6-4-26(30(41-29)47-2)44-13-11-43(12-14-44)23-18-48-19-23;1-2;/h3-7,9,15,23-24,28H,8,10-14,16,18-20H2,1-2H3,(H,39,40,41,42);1-2H3;1H/t24-,28?,33?;;/m0../s1.
What are the key properties of 2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3-fluoro-3-methylpiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;ethane;molecular hydrogen?
2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3-fluoro-3-methylpiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;ethane;molecular hydrogen has a molecular weight of 710.80 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3-fluoro-3-methylpiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;ethane;molecular hydrogen is sourced from PubChem (CID 142561831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).