N-[4-[3,5-dimethyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;ethyl (3S)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[(2S)-2-ethyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C137H139F6N21O19S5 — CID 157271472

IUPACN-[4-[3,5-dimethyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;ethyl (3S)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[(2S)-2-ethyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCC(c1cc(F)c(F)c(F)c1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)[C@H](C)C1.CC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC(C)N1C(=O)c1ccccn1.CCOC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)[C@@H](C)C1.CC[C@H]1CN(C(C)c2cc(F)c(F)c(F)c2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1.C[C@H]1CN(CC2CCOC2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C30H29F3N4O3S.C29H27F3N4O3S.C28H27N5O4S.C26H30N4O4S.C24H26N4O5S/c1-3-24-18-36(19(2)22-16-25(31)28(33)26(32)17-22)14-15-37(24)30(38)21-9-11-23(12-10-21)35-41(39,40)27-8-4-6-20-7-5-13-34-29(20)27;1-18-17-35(19(2)22-15-24(30)27(32)25(31)16-22)13-14-36(18)29(37)21-8-10-23(11-9-21)34-40(38,39)26-7-3-5-20-6-4-12-33-28(20)26;1-19-17-32(18-20(2)33(19)28(35)24-9-3-4-15-29-24)27(34)22-11-13-23(14-12-22)31-38(36,37)25-10-5-7-21-8-6-16-30-26(21)25;1-19-16-29(17-20-11-15-34-18-20)13-14-30(19)26(31)22-7-9-23(10-8-22)28-35(32,33)24-6-2-4-21-5-3-12-27-25(21)24;1-3-33-24(30)27-14-15-28(17(2)16-27)23(29)19-9-11-20(12-10-19)26-34(31,32)21-8-4-6-18-7-5-13-25-22(18)21/h4-13,16-17,19,24,35H,3,14-15,18H2,1-2H3;3-12,15-16,18-19,34H,13-14,17H2,1-2H3;3-16,19-20,31H,17-18H2,1-2H3;2-10,12,19-20,28H,11,13-18H2,1H3;4-13,17,26H,3,14-16H2,1-2H3/t19?,24-;18-,19?;;19-,20?;17-/m01.00/s1
InChIKeyAYOZCDAMHQTBMO-SEWMIGCGSA-N
MW2658.07 g/mol
LogP21.47
Rot. Bonds29

About N-[4-[3,5-dimethyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;ethyl (3S)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[(2S)-2-ethyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[3,5-dimethyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;ethyl (3S)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[(2S)-2-ethyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 157271472) has the molecular formula C137H139F6N21O19S5 and a molecular weight of 2658.07 g/mol. Its IUPAC name is N-[4-[3,5-dimethyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;ethyl (3S)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[(2S)-2-ethyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[3,5-dimethyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;ethyl (3S)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[(2S)-2-ethyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID157271472
Molecular FormulaC137H139F6N21O19S5
Molecular Weight2658.07 g/mol
Exact Mass2655.91
IUPAC NameN-[4-[3,5-dimethyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;ethyl (3S)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[(2S)-2-ethyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCC(c1cc(F)c(F)c(F)c1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)[C@H](C)C1.CC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC(C)N1C(=O)c1ccccn1.CCOC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)[C@@H](C)C1.CC[C@H]1CN(C(C)c2cc(F)c(F)c(F)c2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1.C[C@H]1CN(CC2CCOC2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C30H29F3N4O3S.C29H27F3N4O3S.C28H27N5O4S.C26H30N4O4S.C24H26N4O5S/c1-3-24-18-36(19(2)22-16-25(31)28(33)26(32)17-22)14-15-37(24)30(38)21-9-11-23(12-10-21)35-41(39,40)27-8-4-6-20-7-5-13-34-29(20)27;1-18-17-35(19(2)22-15-24(30)27(32)25(31)16-22)13-14-36(18)29(37)21-8-10-23(11-9-21)34-40(38,39)26-7-3-5-20-6-4-12-33-28(20)26;1-19-17-32(18-20(2)33(19)28(35)24-9-3-4-15-29-24)27(34)22-11-13-23(14-12-22)31-38(36,37)25-10-5-7-21-8-6-16-30-26(21)25;1-19-16-29(17-20-11-15-34-18-20)13-14-30(19)26(31)22-7-9-23(10-8-22)28-35(32,33)24-6-2-4-21-5-3-12-27-25(21)24;1-3-33-24(30)27-14-15-28(17(2)16-27)23(29)19-9-11-20(12-10-19)26-34(31,32)21-8-4-6-18-7-5-13-25-22(18)21/h4-13,16-17,19,24,35H,3,14-15,18H2,1-2H3;3-12,15-16,18-19,34H,13-14,17H2,1-2H3;3-16,19-20,31H,17-18H2,1-2H3;2-10,12,19-20,28H,11,13-18H2,1H3;4-13,17,26H,3,14-16H2,1-2H3/t19?,24-;18-,19?;;19-,20?;17-/m01.00/s1
InChIKeyAYOZCDAMHQTBMO-SEWMIGCGSA-N
XLogP21.47
TPSA478.54 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds29
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002658.07
LogP ≤ 521.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-[4-[3,5-dimethyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;ethyl (3S)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[(2S)-2-ethyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Mitapivat Sulfate
CID 134693700
Cyclohexyl 4-[3-fluoro-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 49854594
N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide
CID 59634893
N-[2-fluoro-4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635036
N-[4-[4-(4-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide
CID 59635213
N-[3-fluoro-4-[4-(oxan-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 68008528
N-[3-fluoro-4-[4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 68008634
N-[4-[4-(5-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide
CID 117675457
N-[4-[4-[3-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 121290892
N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 121290893
N-[4-[4-(5-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide
CID 134404498
N-[4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 134404574

Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-dimethyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;ethyl (3S)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[(2S)-2-ethyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[3,5-dimethyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;ethyl (3S)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[(2S)-2-ethyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 157271472) is N-[4-[3,5-dimethyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;ethyl (3S)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[(2S)-2-ethyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[3,5-dimethyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;ethyl (3S)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[(2S)-2-ethyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[3,5-dimethyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;ethyl (3S)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[(2S)-2-ethyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is CC(c1cc(F)c(F)c(F)c1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)[C@H](C)C1.CC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC(C)N1C(=O)c1ccccn1.CCOC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)[C@@H](C)C1.CC[C@H]1CN(C(C)c2cc(F)c(F)c(F)c2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1.C[C@H]1CN(CC2CCOC2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1.
What is the InChIKey of N-[4-[3,5-dimethyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;ethyl (3S)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[(2S)-2-ethyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is AYOZCDAMHQTBMO-SEWMIGCGSA-N. The full InChI is InChI=1S/C30H29F3N4O3S.C29H27F3N4O3S.C28H27N5O4S.C26H30N4O4S.C24H26N4O5S/c1-3-24-18-36(19(2)22-16-25(31)28(33)26(32)17-22)14-15-37(24)30(38)21-9-11-23(12-10-21)35-41(39,40)27-8-4-6-20-7-5-13-34-29(20)27;1-18-17-35(19(2)22-15-24(30)27(32)25(31)16-22)13-14-36(18)29(37)21-8-10-23(11-9-21)34-40(38,39)26-7-3-5-20-6-4-12-33-28(20)26;1-19-17-32(18-20(2)33(19)28(35)24-9-3-4-15-29-24)27(34)22-11-13-23(14-12-22)31-38(36,37)25-10-5-7-21-8-6-16-30-26(21)25;1-19-16-29(17-20-11-15-34-18-20)13-14-30(19)26(31)22-7-9-23(10-8-22)28-35(32,33)24-6-2-4-21-5-3-12-27-25(21)24;1-3-33-24(30)27-14-15-28(17(2)16-27)23(29)19-9-11-20(12-10-19)26-34(31,32)21-8-4-6-18-7-5-13-25-22(18)21/h4-13,16-17,19,24,35H,3,14-15,18H2,1-2H3;3-12,15-16,18-19,34H,13-14,17H2,1-2H3;3-16,19-20,31H,17-18H2,1-2H3;2-10,12,19-20,28H,11,13-18H2,1H3;4-13,17,26H,3,14-16H2,1-2H3/t19?,24-;18-,19?;;19-,20?;17-/m01.00/s1.
What are the key properties of N-[4-[3,5-dimethyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;ethyl (3S)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[(2S)-2-ethyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[3,5-dimethyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;ethyl (3S)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[(2S)-2-ethyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 2658.07 g/mol, XLogP of 21.47, 29 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,5-dimethyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;ethyl (3S)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[(2S)-2-ethyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 157271472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).