3-(1,1-difluoroethyl)-N-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide;N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C54H58F5N7O8 — CID 158025932

IUPAC3-(1,1-difluoroethyl)-N-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide;N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(NCCO)nc(C2(O)CCOCC2)c1.Cc1ncc(NC(=O)c2cccc(C(C)(F)F)c2)cc1-c1cc(NCCO)nc(C2(O)CCOCC2)c1
InChIInChI=1S/C27H28F3N3O4.C27H30F2N4O4/c1-17-5-6-21(32-25(35)18-3-2-4-20(13-18)27(28,29)30)16-22(17)19-14-23(26(36)7-11-37-12-8-26)33-24(15-19)31-9-10-34;1-17-22(15-21(16-31-17)32-25(35)18-4-3-5-20(12-18)26(2,28)29)19-13-23(27(36)6-10-37-11-7-27)33-24(14-19)30-8-9-34/h2-6,13-16,34,36H,7-12H2,1H3,(H,31,33)(H,32,35);3-5,12-16,34,36H,6-11H2,1-2H3,(H,30,33)(H,32,35)
InChIKeyFGPIVHNTRWHDMS-UHFFFAOYSA-N
MW1028.09 g/mol
LogP8.95
Rot. Bonds15

About 3-(1,1-difluoroethyl)-N-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide;N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

3-(1,1-difluoroethyl)-N-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide;N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 158025932) has the molecular formula C54H58F5N7O8 and a molecular weight of 1028.09 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-N-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide;N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-N-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide;N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID158025932
Molecular FormulaC54H58F5N7O8
Molecular Weight1028.09 g/mol
Exact Mass1027.43
IUPAC Name3-(1,1-difluoroethyl)-N-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide;N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(NCCO)nc(C2(O)CCOCC2)c1.Cc1ncc(NC(=O)c2cccc(C(C)(F)F)c2)cc1-c1cc(NCCO)nc(C2(O)CCOCC2)c1
InChIInChI=1S/C27H28F3N3O4.C27H30F2N4O4/c1-17-5-6-21(32-25(35)18-3-2-4-20(13-18)27(28,29)30)16-22(17)19-14-23(26(36)7-11-37-12-8-26)33-24(15-19)31-9-10-34;1-17-22(15-21(16-31-17)32-25(35)18-4-3-5-20(12-18)26(2,28)29)19-13-23(27(36)6-10-37-11-7-27)33-24(14-19)30-8-9-34/h2-6,13-16,34,36H,7-12H2,1H3,(H,31,33)(H,32,35);3-5,12-16,34,36H,6-11H2,1-2H3,(H,30,33)(H,32,35)
InChIKeyFGPIVHNTRWHDMS-UHFFFAOYSA-N
XLogP8.95
TPSA220.31 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001028.09
LogP ≤ 58.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze 3-(1,1-difluoroethyl)-N-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide;N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide
CID 90460965
US10167279, Example 304
CID 134609501
US10167279, Example 152
CID 134609533
US10167279, Example 180
CID 134609599
US10167279, Example 299
CID 134609623
US10167279, Example 286
CID 134609666
US10167279, Example 301
CID 134609704
US10167279, Example 302
CID 134609383
US10167279, Example 303
CID 134609429
US12319655, Example 33
CID 168930686
(S)-N-(3-(1-(6-(4-(hydroxymethyl)phenyl)pyrazin-2-ylamino)ethyl)phenyl)-3-(trifluoromethyl)benzamide
CID 59331639
N-[3-[1-[[6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide
CID 68656789

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-N-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide;N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 3-(1,1-difluoroethyl)-N-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide;N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 158025932) is 3-(1,1-difluoroethyl)-N-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide;N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(1,1-difluoroethyl)-N-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide;N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(1,1-difluoroethyl)-N-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide;N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(NCCO)nc(C2(O)CCOCC2)c1.Cc1ncc(NC(=O)c2cccc(C(C)(F)F)c2)cc1-c1cc(NCCO)nc(C2(O)CCOCC2)c1.
What is the InChIKey of 3-(1,1-difluoroethyl)-N-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide;N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FGPIVHNTRWHDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O4.C27H30F2N4O4/c1-17-5-6-21(32-25(35)18-3-2-4-20(13-18)27(28,29)30)16-22(17)19-14-23(26(36)7-11-37-12-8-26)33-24(15-19)31-9-10-34;1-17-22(15-21(16-31-17)32-25(35)18-4-3-5-20(12-18)26(2,28)29)19-13-23(27(36)6-10-37-11-7-27)33-24(14-19)30-8-9-34/h2-6,13-16,34,36H,7-12H2,1H3,(H,31,33)(H,32,35);3-5,12-16,34,36H,6-11H2,1-2H3,(H,30,33)(H,32,35).
What are the key properties of 3-(1,1-difluoroethyl)-N-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide;N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
3-(1,1-difluoroethyl)-N-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide;N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1028.09 g/mol, XLogP of 8.95, 15 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-N-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide;N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 158025932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).