1-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-difluorocyclopropane-1-carboxamide;(2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide

C96H90F8N14O16 — CID 158235796

IUPAC1-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-difluorocyclopropane-1-carboxamide;(2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide
SMILESN#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)CO)CC1(F)F.N#Cc1cc(-c2cccc(NC(=O)C3(C#N)CC3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.N#Cc1cc(-c2cccc(NC(=O)C3CC3(F)F)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.N#Cc1cc(-c2cccc(NC(=O)C3C[C@@H]3F)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C25H23FN4O4.C24H22F3N3O4.C24H23F2N3O4.C23H22F2N4O4/c26-20-13-30(23(32)14-31)9-6-22(20)34-21-5-4-17(10-18(21)12-27)16-2-1-3-19(11-16)29-24(33)25(15-28)7-8-25;25-19-12-30(22(32)13-31)7-6-21(19)34-20-5-4-15(8-16(20)11-28)14-2-1-3-17(9-14)29-23(33)18-10-24(18,26)27;25-19-10-18(19)24(32)28-17-3-1-2-14(9-17)15-4-5-21(16(8-15)11-27)33-22-6-7-29(12-20(22)26)23(31)13-30;24-23(25)13-29(21(31)12-30)8-6-20(23)33-19-4-3-15(9-16(19)11-26)18-10-17(5-7-27-18)28-22(32)14-1-2-14/h1-5,10-11,20,22,31H,6-9,13-14H2,(H,29,33);1-5,8-9,18-19,21,31H,6-7,10,12-13H2,(H,29,33);1-5,8-9,18-20,22,30H,6-7,10,12-13H2,(H,28,32);3-5,7,9-10,14,20,30H,1-2,6,8,12-13H2,(H,27,28,32)/t20-,22+;18?,19-,21+;18?,19-,20+,22-;20-/m1100/s1
InChIKeyGEYFYKIDHPRGFI-HQSSWINLSA-N
MW1847.84 g/mol
LogP11.31
Rot. Bonds24

About 1-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-difluorocyclopropane-1-carboxamide;(2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide

1-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-difluorocyclopropane-1-carboxamide;(2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 158235796) has the molecular formula C96H90F8N14O16 and a molecular weight of 1847.84 g/mol. Its IUPAC name is 1-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-difluorocyclopropane-1-carboxamide;(2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-difluorocyclopropane-1-carboxamide;(2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide
PubChem CID158235796
Molecular FormulaC96H90F8N14O16
Molecular Weight1847.84 g/mol
Exact Mass1846.65
IUPAC Name1-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-difluorocyclopropane-1-carboxamide;(2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide
SMILESN#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)CO)CC1(F)F.N#Cc1cc(-c2cccc(NC(=O)C3(C#N)CC3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.N#Cc1cc(-c2cccc(NC(=O)C3CC3(F)F)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.N#Cc1cc(-c2cccc(NC(=O)C3C[C@@H]3F)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C25H23FN4O4.C24H22F3N3O4.C24H23F2N3O4.C23H22F2N4O4/c26-20-13-30(23(32)14-31)9-6-22(20)34-21-5-4-17(10-18(21)12-27)16-2-1-3-19(11-16)29-24(33)25(15-28)7-8-25;25-19-12-30(22(32)13-31)7-6-21(19)34-20-5-4-15(8-16(20)11-28)14-2-1-3-17(9-14)29-23(33)18-10-24(18,26)27;25-19-10-18(19)24(32)28-17-3-1-2-14(9-17)15-4-5-21(16(8-15)11-27)33-22-6-7-29(12-20(22)26)23(31)13-30;24-23(25)13-29(21(31)12-30)8-6-20(23)33-19-4-3-15(9-16(19)11-26)18-10-17(5-7-27-18)28-22(32)14-1-2-14/h1-5,10-11,20,22,31H,6-9,13-14H2,(H,29,33);1-5,8-9,18-19,21,31H,6-7,10,12-13H2,(H,29,33);1-5,8-9,18-20,22,30H,6-7,10,12-13H2,(H,28,32);3-5,7,9-10,14,20,30H,1-2,6,8,12-13H2,(H,27,28,32)/t20-,22+;18?,19-,21+;18?,19-,20+,22-;20-/m1100/s1
InChIKeyGEYFYKIDHPRGFI-HQSSWINLSA-N
XLogP11.31
TPSA447.32 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms134
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001847.84
LogP ≤ 511.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Analyze 1-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-difluorocyclopropane-1-carboxamide;(2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-difluorocyclopropane-1-carboxamide;(2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of 1-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-difluorocyclopropane-1-carboxamide;(2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide (CID 158235796) is 1-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-difluorocyclopropane-1-carboxamide;(2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-difluorocyclopropane-1-carboxamide;(2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for 1-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-difluorocyclopropane-1-carboxamide;(2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide is N#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)CO)CC1(F)F.N#Cc1cc(-c2cccc(NC(=O)C3(C#N)CC3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.N#Cc1cc(-c2cccc(NC(=O)C3CC3(F)F)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.N#Cc1cc(-c2cccc(NC(=O)C3C[C@@H]3F)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.
What is the InChIKey of 1-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-difluorocyclopropane-1-carboxamide;(2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is GEYFYKIDHPRGFI-HQSSWINLSA-N. The full InChI is InChI=1S/C25H23FN4O4.C24H22F3N3O4.C24H23F2N3O4.C23H22F2N4O4/c26-20-13-30(23(32)14-31)9-6-22(20)34-21-5-4-17(10-18(21)12-27)16-2-1-3-19(11-16)29-24(33)25(15-28)7-8-25;25-19-12-30(22(32)13-31)7-6-21(19)34-20-5-4-15(8-16(20)11-28)14-2-1-3-17(9-14)29-23(33)18-10-24(18,26)27;25-19-10-18(19)24(32)28-17-3-1-2-14(9-17)15-4-5-21(16(8-15)11-27)33-22-6-7-29(12-20(22)26)23(31)13-30;24-23(25)13-29(21(31)12-30)8-6-20(23)33-19-4-3-15(9-16(19)11-26)18-10-17(5-7-27-18)28-22(32)14-1-2-14/h1-5,10-11,20,22,31H,6-9,13-14H2,(H,29,33);1-5,8-9,18-19,21,31H,6-7,10,12-13H2,(H,29,33);1-5,8-9,18-20,22,30H,6-7,10,12-13H2,(H,28,32);3-5,7,9-10,14,20,30H,1-2,6,8,12-13H2,(H,27,28,32)/t20-,22+;18?,19-,21+;18?,19-,20+,22-;20-/m1100/s1.
What are the key properties of 1-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-difluorocyclopropane-1-carboxamide;(2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide?
1-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-difluorocyclopropane-1-carboxamide;(2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 1847.84 g/mol, XLogP of 11.31, 24 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-difluorocyclopropane-1-carboxamide;(2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 158235796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).