1-[4-(difluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(fluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide

C104H96F15N9O10 — CID 159488544

IUPAC1-[4-(difluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(fluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(C2CCOCC2)nc(N2CCOCC2)c1.O=C(Cc1cccc(C(F)(F)F)c1)c1ccc(C(F)F)c(-c2ccnc(N3CCOCC3)c2)c1.O=C(Cc1cccc(C(F)(F)F)c1)c1ccc(CF)c(-c2ccnc(N3CCOCC3)c2)c1.O=C(Cc1cccc(C(F)(F)F)c1)c1ccc(CO)c(-c2ccnc(N3CCOCC3)c2)c1
InChIInChI=1S/C29H30F3N3O3.C25H21F5N2O2.C25H22F4N2O2.C25H23F3N2O3/c1-19-5-6-24(33-28(36)21-3-2-4-23(15-21)29(30,31)32)18-25(19)22-16-26(20-7-11-37-12-8-20)34-27(17-22)35-9-13-38-14-10-35;26-24(27)20-5-4-18(22(33)13-16-2-1-3-19(12-16)25(28,29)30)14-21(20)17-6-7-31-23(15-17)32-8-10-34-11-9-32;26-16-20-5-4-19(23(32)13-17-2-1-3-21(12-17)25(27,28)29)14-22(20)18-6-7-30-24(15-18)31-8-10-33-11-9-31;26-25(27,28)21-3-1-2-17(12-21)13-23(32)19-4-5-20(16-31)22(14-19)18-6-7-29-24(15-18)30-8-10-33-11-9-30/h2-6,15-18,20H,7-14H2,1H3,(H,33,36);1-7,12,14-15,24H,8-11,13H2;1-7,12,14-15H,8-11,13,16H2;1-7,12,14-15,31H,8-11,13,16H2
InChIKeyLXWURQYMWHVAPT-UHFFFAOYSA-N
MW1916.93 g/mol
LogP22.05
Rot. Bonds23

About 1-[4-(difluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(fluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide

1-[4-(difluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(fluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 159488544) has the molecular formula C104H96F15N9O10 and a molecular weight of 1916.93 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(fluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name1-[4-(difluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(fluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID159488544
Molecular FormulaC104H96F15N9O10
Molecular Weight1916.93 g/mol
Exact Mass1915.70
IUPAC Name1-[4-(difluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(fluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(C2CCOCC2)nc(N2CCOCC2)c1.O=C(Cc1cccc(C(F)(F)F)c1)c1ccc(C(F)F)c(-c2ccnc(N3CCOCC3)c2)c1.O=C(Cc1cccc(C(F)(F)F)c1)c1ccc(CF)c(-c2ccnc(N3CCOCC3)c2)c1.O=C(Cc1cccc(C(F)(F)F)c1)c1ccc(CO)c(-c2ccnc(N3CCOCC3)c2)c1
InChIInChI=1S/C29H30F3N3O3.C25H21F5N2O2.C25H22F4N2O2.C25H23F3N2O3/c1-19-5-6-24(33-28(36)21-3-2-4-23(15-21)29(30,31)32)18-25(19)22-16-26(20-7-11-37-12-8-20)34-27(17-22)35-9-13-38-14-10-35;26-24(27)20-5-4-18(22(33)13-16-2-1-3-19(12-16)25(28,29)30)14-21(20)17-6-7-31-23(15-17)32-8-10-34-11-9-32;26-16-20-5-4-19(23(32)13-17-2-1-3-21(12-17)25(27,28)29)14-22(20)18-6-7-30-24(15-18)31-8-10-33-11-9-31;26-25(27,28)21-3-1-2-17(12-21)13-23(32)19-4-5-20(16-31)22(14-19)18-6-7-29-24(15-18)30-8-10-33-11-9-30/h2-6,15-18,20H,7-14H2,1H3,(H,33,36);1-7,12,14-15,24H,8-11,13H2;1-7,12,14-15H,8-11,13,16H2;1-7,12,14-15,31H,8-11,13,16H2
InChIKeyLXWURQYMWHVAPT-UHFFFAOYSA-N
XLogP22.05
TPSA211.21 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001916.93
LogP ≤ 522.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 1-[4-(difluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(fluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

4-(hydroxymethyl)-3-(2-morpholinopyridin-4-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 86298091
US10167279, Example 188
CID 135133632
2-(1,1-difluoroethyl)-N-[4-[(3R)-3-hydroxy-4-[[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]pyridine-4-carboxamide
CID 130425577
2-(difluoromethyl)-N-[4-methyl-3-[2-morpholin-4-yl-6-[2-[[2-[2-morpholin-4-yl-6-[[2-[[2-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methyl]oxolan-3-yl]amino]-4-pyridinyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methoxy]ethylamino]-4-pyridinyl]phenyl]pyridine-4-carboxamide
CID 130425807
N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)pyridin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 134609421
3-[4-[4-[5-[4-[1-[3-Fluoro-2-[(8-fluoroisoquinolin-6-yl)amino]-4-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pentylamino]-2-(1-hydroxyethyl)phenyl]-3-methyl-4-oxobutan-2-yl]piperidine-2,6-dione
CID 155583202
N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide;N-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 157288435
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]benzamide;1-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-(4-morpholin-4-yl-2-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 157448671
N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[3-[2-(4-hydroxyoxan-4-yl)-6-(2-oxo-1,3-oxazolidin-3-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 157573657
N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-[2-[(2S)-1-hydroxypropan-2-yl]oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 157591436
2-(2-cyanopropan-2-yl)-N-[3-(2-ethoxy-6-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]pyridine-4-carboxamide;2-(1,1-difluoroethyl)-N-[3-(2-ethoxy-6-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]pyridine-4-carboxamide;N-[3-(2-ethoxy-6-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide;N-[3-(2-ethoxy-6-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 157627146
N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide;N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;2-(1,1-difluoropropyl)-N-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide;N-[5-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[5-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 157636624

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(fluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 1-[4-(difluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(fluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide (CID 159488544) is 1-[4-(difluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(fluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 1-[4-(difluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(fluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 1-[4-(difluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(fluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(C2CCOCC2)nc(N2CCOCC2)c1.O=C(Cc1cccc(C(F)(F)F)c1)c1ccc(C(F)F)c(-c2ccnc(N3CCOCC3)c2)c1.O=C(Cc1cccc(C(F)(F)F)c1)c1ccc(CF)c(-c2ccnc(N3CCOCC3)c2)c1.O=C(Cc1cccc(C(F)(F)F)c1)c1ccc(CO)c(-c2ccnc(N3CCOCC3)c2)c1.
What is the InChIKey of 1-[4-(difluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(fluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is LXWURQYMWHVAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O3.C25H21F5N2O2.C25H22F4N2O2.C25H23F3N2O3/c1-19-5-6-24(33-28(36)21-3-2-4-23(15-21)29(30,31)32)18-25(19)22-16-26(20-7-11-37-12-8-20)34-27(17-22)35-9-13-38-14-10-35;26-24(27)20-5-4-18(22(33)13-16-2-1-3-19(12-16)25(28,29)30)14-21(20)17-6-7-31-23(15-17)32-8-10-34-11-9-32;26-16-20-5-4-19(23(32)13-17-2-1-3-21(12-17)25(27,28)29)14-22(20)18-6-7-30-24(15-18)31-8-10-33-11-9-31;26-25(27,28)21-3-1-2-17(12-21)13-23(32)19-4-5-20(16-31)22(14-19)18-6-7-29-24(15-18)30-8-10-33-11-9-30/h2-6,15-18,20H,7-14H2,1H3,(H,33,36);1-7,12,14-15,24H,8-11,13H2;1-7,12,14-15H,8-11,13,16H2;1-7,12,14-15,31H,8-11,13,16H2.
What are the key properties of 1-[4-(difluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(fluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide?
1-[4-(difluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(fluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1916.93 g/mol, XLogP of 22.05, 23 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(fluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 159488544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).