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

C71H78F6N12O12 — CID 158907024

IUPACN-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-cyanocyclopropane-1-carboxamide;N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide
SMILESN#CC1(C(=O)Nc2cccc(-c3ccc(OC4CCN(C(=O)CO)C[C@H]4F)c(CN)c3)c2)CC1.NCc1cc(-c2cc(NC(=O)C3CC3(F)F)ccn2)ccc1OC1CCN(C(=O)CO)C[C@H]1F.NCc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)CO)CC1(F)F
InChIInChI=1S/C25H27FN4O4.C23H25F3N4O4.C23H26F2N4O4/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;24-17-11-30(21(32)12-31)6-4-20(17)34-19-2-1-13(7-14(19)10-27)18-8-15(3-5-28-18)29-22(33)16-9-23(16,25)26;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,6-9,12-14,27H2,(H,29,33);1-3,5,7-8,16-17,20,31H,4,6,9-12,27H2,(H,28,29,33);3-5,7,9-10,14,20,30H,1-2,6,8,11-13,26H2,(H,27,28,32)/t20-,22?;16?,17-,20?;20-/m110/s1
InChIKeyJGDZXMRGYMSARU-UYEULWOKSA-N
MW1405.46 g/mol
LogP6.64
Rot. Bonds21

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

N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-cyanocyclopropane-1-carboxamide;N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 158907024) has the molecular formula C71H78F6N12O12 and a molecular weight of 1405.46 g/mol. Its IUPAC name is N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-cyanocyclopropane-1-carboxamide;N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-cyanocyclopropane-1-carboxamide;N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID158907024
Molecular FormulaC71H78F6N12O12
Molecular Weight1405.46 g/mol
Exact Mass1404.58
IUPAC NameN-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-cyanocyclopropane-1-carboxamide;N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide
SMILESN#CC1(C(=O)Nc2cccc(-c3ccc(OC4CCN(C(=O)CO)C[C@H]4F)c(CN)c3)c2)CC1.NCc1cc(-c2cc(NC(=O)C3CC3(F)F)ccn2)ccc1OC1CCN(C(=O)CO)C[C@H]1F.NCc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)CO)CC1(F)F
InChIInChI=1S/C25H27FN4O4.C23H25F3N4O4.C23H26F2N4O4/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;24-17-11-30(21(32)12-31)6-4-20(17)34-19-2-1-13(7-14(19)10-27)18-8-15(3-5-28-18)29-22(33)16-9-23(16,25)26;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,6-9,12-14,27H2,(H,29,33);1-3,5,7-8,16-17,20,31H,4,6,9-12,27H2,(H,28,29,33);3-5,7,9-10,14,20,30H,1-2,6,8,11-13,26H2,(H,27,28,32)/t20-,22?;16?,17-,20?;20-/m110/s1
InChIKeyJGDZXMRGYMSARU-UYEULWOKSA-N
XLogP6.64
TPSA364.24 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001405.46
LogP ≤ 56.64
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

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

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Related Compounds

trans-(1R,2S)-N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide
CID 129256243
cis-(1S,2S)-N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide
CID 129256244
cis-(1R,2R)-N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide
CID 129256245
(2S)-N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide
CID 129256248
N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide
CID 129256249
N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
CID 129256250
N-[2-[3-(aminomethyl)-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
CID 129256252
N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
CID 129256254
N-[2-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
CID 129256300
trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide
CID 129256302
N-[2-[3-cyano-4-[(3R,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
CID 129256304
trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide
CID 129256306

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-cyanocyclopropane-1-carboxamide;N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-cyanocyclopropane-1-carboxamide;N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide (CID 158907024) is N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-cyanocyclopropane-1-carboxamide;N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-cyanocyclopropane-1-carboxamide;N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-cyanocyclopropane-1-carboxamide;N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide is N#CC1(C(=O)Nc2cccc(-c3ccc(OC4CCN(C(=O)CO)C[C@H]4F)c(CN)c3)c2)CC1.NCc1cc(-c2cc(NC(=O)C3CC3(F)F)ccn2)ccc1OC1CCN(C(=O)CO)C[C@H]1F.NCc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)CO)CC1(F)F.
What is the InChIKey of N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-cyanocyclopropane-1-carboxamide;N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is JGDZXMRGYMSARU-UYEULWOKSA-N. The full InChI is InChI=1S/C25H27FN4O4.C23H25F3N4O4.C23H26F2N4O4/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;24-17-11-30(21(32)12-31)6-4-20(17)34-19-2-1-13(7-14(19)10-27)18-8-15(3-5-28-18)29-22(33)16-9-23(16,25)26;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,6-9,12-14,27H2,(H,29,33);1-3,5,7-8,16-17,20,31H,4,6,9-12,27H2,(H,28,29,33);3-5,7,9-10,14,20,30H,1-2,6,8,11-13,26H2,(H,27,28,32)/t20-,22?;16?,17-,20?;20-/m110/s1.
What are the key properties of N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-cyanocyclopropane-1-carboxamide;N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide?
N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-cyanocyclopropane-1-carboxamide;N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 1405.46 g/mol, XLogP of 6.64, 21 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-cyanocyclopropane-1-carboxamide;N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 158907024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).