N-[5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(pyrimidin-2-ylamino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

C118H112F3N31O7 — CID 158735299

IUPACN-[5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(pyrimidin-2-ylamino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILESCN(Cc1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1)Cc1cccnc1.COc1c(F)ccc(NCc2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)c1F.Cc1ccc(NCc2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)c(F)n1.O=C(Nc1nc2cccc(-c3ccc(CNc4ccc(N5CCOCC5)nc4)cc3)n2n1)C1CC1.O=C(Nc1nc2cccc(-c3ccc(CNc4ncccn4)cc3)n2n1)C1CC1
InChIInChI=1S/C26H27N7O2.C24H21F2N5O2.C24H24N6O.C23H21FN6O.C21H19N7O/c34-25(20-8-9-20)30-26-29-24-3-1-2-22(33(24)31-26)19-6-4-18(5-7-19)16-27-21-10-11-23(28-17-21)32-12-14-35-15-13-32;1-33-22-17(25)11-12-18(21(22)26)27-13-14-5-7-15(8-6-14)19-3-2-4-20-28-24(30-31(19)20)29-23(32)16-9-10-16;1-29(16-18-4-3-13-25-14-18)15-17-7-9-19(10-8-17)21-5-2-6-22-26-24(28-30(21)22)27-23(31)20-11-12-20;1-14-5-12-18(21(24)26-14)25-13-15-6-8-16(9-7-15)19-3-2-4-20-27-23(29-30(19)20)28-22(31)17-10-11-17;29-19(16-9-10-16)26-21-25-18-4-1-3-17(28(18)27-21)15-7-5-14(6-8-15)13-24-20-22-11-2-12-23-20/h1-7,10-11,17,20,27H,8-9,12-16H2,(H,30,31,34);2-8,11-12,16,27H,9-10,13H2,1H3,(H,29,30,32);2-10,13-14,20H,11-12,15-16H2,1H3,(H,27,28,31);2-9,12,17,25H,10-11,13H2,1H3,(H,28,29,31);1-8,11-12,16H,9-10,13H2,(H,22,23,24)(H,26,27,29)
InChIKeyILPIEAABWAZMRR-UHFFFAOYSA-N
MW2133.40 g/mol
LogP19.35
Rot. Bonds33

About N-[5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(pyrimidin-2-ylamino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

N-[5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(pyrimidin-2-ylamino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (PubChem CID 158735299) has the molecular formula C118H112F3N31O7 and a molecular weight of 2133.40 g/mol. Its IUPAC name is N-[5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(pyrimidin-2-ylamino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(pyrimidin-2-ylamino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
PubChem CID158735299
Molecular FormulaC118H112F3N31O7
Molecular Weight2133.40 g/mol
Exact Mass2131.93
IUPAC NameN-[5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(pyrimidin-2-ylamino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILESCN(Cc1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1)Cc1cccnc1.COc1c(F)ccc(NCc2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)c1F.Cc1ccc(NCc2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)c(F)n1.O=C(Nc1nc2cccc(-c3ccc(CNc4ccc(N5CCOCC5)nc4)cc3)n2n1)C1CC1.O=C(Nc1nc2cccc(-c3ccc(CNc4ncccn4)cc3)n2n1)C1CC1
InChIInChI=1S/C26H27N7O2.C24H21F2N5O2.C24H24N6O.C23H21FN6O.C21H19N7O/c34-25(20-8-9-20)30-26-29-24-3-1-2-22(33(24)31-26)19-6-4-18(5-7-19)16-27-21-10-11-23(28-17-21)32-12-14-35-15-13-32;1-33-22-17(25)11-12-18(21(22)26)27-13-14-5-7-15(8-6-14)19-3-2-4-20-28-24(30-31(19)20)29-23(32)16-9-10-16;1-29(16-18-4-3-13-25-14-18)15-17-7-9-19(10-8-17)21-5-2-6-22-26-24(28-30(21)22)27-23(31)20-11-12-20;1-14-5-12-18(21(24)26-14)25-13-15-6-8-16(9-7-15)19-3-2-4-20-27-23(29-30(19)20)28-22(31)17-10-11-17;29-19(16-9-10-16)26-21-25-18-4-1-3-17(28(18)27-21)15-7-5-14(6-8-15)13-24-20-22-11-2-12-23-20/h1-7,10-11,17,20,27H,8-9,12-16H2,(H,30,31,34);2-8,11-12,16,27H,9-10,13H2,1H3,(H,29,30,32);2-10,13-14,20H,11-12,15-16H2,1H3,(H,27,28,31);2-9,12,17,25H,10-11,13H2,1H3,(H,28,29,31);1-8,11-12,16H,9-10,13H2,(H,22,23,24)(H,26,27,29)
InChIKeyILPIEAABWAZMRR-UHFFFAOYSA-N
XLogP19.35
TPSA433.96 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds33
Heavy Atoms159
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002133.40
LogP ≤ 519.35
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(pyrimidin-2-ylamino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(pyrimidin-2-ylamino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(pyrimidin-2-ylamino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (CID 158735299) is N-[5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(pyrimidin-2-ylamino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(pyrimidin-2-ylamino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(pyrimidin-2-ylamino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is CN(Cc1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1)Cc1cccnc1.COc1c(F)ccc(NCc2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)c1F.Cc1ccc(NCc2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)c(F)n1.O=C(Nc1nc2cccc(-c3ccc(CNc4ccc(N5CCOCC5)nc4)cc3)n2n1)C1CC1.O=C(Nc1nc2cccc(-c3ccc(CNc4ncccn4)cc3)n2n1)C1CC1.
What is the InChIKey of N-[5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(pyrimidin-2-ylamino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The InChIKey is ILPIEAABWAZMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2.C24H21F2N5O2.C24H24N6O.C23H21FN6O.C21H19N7O/c34-25(20-8-9-20)30-26-29-24-3-1-2-22(33(24)31-26)19-6-4-18(5-7-19)16-27-21-10-11-23(28-17-21)32-12-14-35-15-13-32;1-33-22-17(25)11-12-18(21(22)26)27-13-14-5-7-15(8-6-14)19-3-2-4-20-28-24(30-31(19)20)29-23(32)16-9-10-16;1-29(16-18-4-3-13-25-14-18)15-17-7-9-19(10-8-17)21-5-2-6-22-26-24(28-30(21)22)27-23(31)20-11-12-20;1-14-5-12-18(21(24)26-14)25-13-15-6-8-16(9-7-15)19-3-2-4-20-27-23(29-30(19)20)28-22(31)17-10-11-17;29-19(16-9-10-16)26-21-25-18-4-1-3-17(28(18)27-21)15-7-5-14(6-8-15)13-24-20-22-11-2-12-23-20/h1-7,10-11,17,20,27H,8-9,12-16H2,(H,30,31,34);2-8,11-12,16,27H,9-10,13H2,1H3,(H,29,30,32);2-10,13-14,20H,11-12,15-16H2,1H3,(H,27,28,31);2-9,12,17,25H,10-11,13H2,1H3,(H,28,29,31);1-8,11-12,16H,9-10,13H2,(H,22,23,24)(H,26,27,29).
What are the key properties of N-[5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(pyrimidin-2-ylamino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
N-[5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(pyrimidin-2-ylamino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide has a molecular weight of 2133.40 g/mol, XLogP of 19.35, 33 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(2,4-difluoro-3-methoxyanilino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(pyrimidin-2-ylamino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 158735299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).