[4-(2-chloro-5-methyl-4-pyridinyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[4-(2-chloro-4-pyridinyl)-1H-pyrrol-2-yl]-piperazin-1-ylmethanone;ethyl 4-(2-chloro-5-hydroxy-4-pyridinyl)-3-methyl-1H-pyrrole-2-carboxylate;ethyl 4-(2-chloro-4-pyridinyl)-1H-pyrrole-2-carboxylate;ethyl 4-(6-chloropyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

C67H69Cl5N14O10 — CID 158512379

About [4-(2-chloro-5-methyl-4-pyridinyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[4-(2-chloro-4-pyridinyl)-1H-pyrrol-2-yl]-piperazin-1-ylmethanone;ethyl 4-(2-chloro-5-hydroxy-4-pyridinyl)-3-methyl-1H-pyrrole-2-carboxylate;ethyl 4-(2-chloro-4-pyridinyl)-1H-pyrrole-2-carboxylate;ethyl 4-(6-chloropyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

[4-(2-chloro-5-methyl-4-pyridinyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[4-(2-chloro-4-pyridinyl)-1H-pyrrol-2-yl]-piperazin-1-ylmethanone;ethyl 4-(2-chloro-5-hydroxy-4-pyridinyl)-3-methyl-1H-pyrrole-2-carboxylate;ethyl 4-(2-chloro-4-pyridinyl)-1H-pyrrole-2-carboxylate;ethyl 4-(6-chloropyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 158512379) has the molecular formula C67H69Cl5N14O10 and a molecular weight of 1407.64 g/mol. Its IUPAC name is [4-(2-chloro-5-methyl-4-pyridinyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[4-(2-chloro-4-pyridinyl)-1H-pyrrol-2-yl]-piperazin-1-ylmethanone;ethyl 4-(2-chloro-5-hydroxy-4-pyridinyl)-3-methyl-1H-pyrrole-2-carboxylate;ethyl 4-(2-chloro-4-pyridinyl)-1H-pyrrole-2-carboxylate;ethyl 4-(6-chloropyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: [4-(2-chloro-5-methyl-4-pyridinyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[4-(2-chloro-4-pyridinyl)-1H-pyrrol-2-yl]-piperazin-1-ylmethanone;ethyl 4-(2-chloro-5-hydroxy-4-pyridinyl)-3-methyl-1H-pyrrole-2-carboxylate;ethyl 4-(2-chloro-4-pyridinyl)-1H-pyrrole-2-carboxylate;ethyl 4-(6-chloropyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 158512379
• Molecular Formula: C67H69Cl5N14O10
• Molecular Weight: 1407.64 g/mol
• Exact Mass: 1404.38
• IUPAC Name: [4-(2-chloro-5-methyl-4-pyridinyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[4-(2-chloro-4-pyridinyl)-1H-pyrrol-2-yl]-piperazin-1-ylmethanone;ethyl 4-(2-chloro-5-hydroxy-4-pyridinyl)-3-methyl-1H-pyrrole-2-carboxylate;ethyl 4-(2-chloro-4-pyridinyl)-1H-pyrrole-2-carboxylate;ethyl 4-(6-chloropyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c(C)c(-c2cc(Cl)ncn2)c1C.CCOC(=O)c1[nH]cc(-c2cc(Cl)ncc2O)c1C.CCOC(=O)c1cc(-c2ccnc(Cl)c2)c[nH]1.Cc1cnc(Cl)cc1-c1c[nH]c(C(=O)N2CCOCC2)c1.O=C(c1cc(-c2ccnc(Cl)c2)c[nH]1)N1CCNCC1
• InChI: InChI=1S/C15H16ClN3O2.C14H15ClN4O.C13H14ClN3O2.C13H13ClN2O3.C12H11ClN2O2/c1-10-8-18-14(16)7-12(10)11-6-13(17-9-11)15(20)19-2-4-21-5-3-19;15-13-8-10(1-2-17-13)11-7-12(18-9-11)14(20)19-5-3-16-4-6-19;1-4-19-13(18)12-7(2)11(8(3)17-12)9-5-10(14)16-6-15-9;1-3-19-13(18)12-7(2)9(5-16-12)8-4-11(14)15-6-10(8)17;1-2-17-12(16)10-5-9(7-15-10)8-3-4-14-11(13)6-8/h6-9,17H,2-5H2,1H3;1-2,7-9,16,18H,3-6H2;5-6,17H,4H2,1-3H3;4-6,16-17H,3H2,1-2H3;3-7,15H,2H2,1H3
• InChIKey: HLFIKLPPDRQXSL-UHFFFAOYSA-N
• XLogP: 13.03
• TPSA: 317.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1407.64
LogP ≤ 5	13.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-5-methyl-4-pyridinyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[4-(2-chloro-4-pyridinyl)-1H-pyrrol-2-yl]-piperazin-1-ylmethanone;ethyl 4-(2-chloro-5-hydroxy-4-pyridinyl)-3-methyl-1H-pyrrole-2-carboxylate;ethyl 4-(2-chloro-4-pyridinyl)-1H-pyrrole-2-carboxylate;ethyl 4-(6-chloropyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of [4-(2-chloro-5-methyl-4-pyridinyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[4-(2-chloro-4-pyridinyl)-1H-pyrrol-2-yl]-piperazin-1-ylmethanone;ethyl 4-(2-chloro-5-hydroxy-4-pyridinyl)-3-methyl-1H-pyrrole-2-carboxylate;ethyl 4-(2-chloro-4-pyridinyl)-1H-pyrrole-2-carboxylate;ethyl 4-(6-chloropyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 158512379) is [4-(2-chloro-5-methyl-4-pyridinyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[4-(2-chloro-4-pyridinyl)-1H-pyrrol-2-yl]-piperazin-1-ylmethanone;ethyl 4-(2-chloro-5-hydroxy-4-pyridinyl)-3-methyl-1H-pyrrole-2-carboxylate;ethyl 4-(2-chloro-4-pyridinyl)-1H-pyrrole-2-carboxylate;ethyl 4-(6-chloropyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for [4-(2-chloro-5-methyl-4-pyridinyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[4-(2-chloro-4-pyridinyl)-1H-pyrrol-2-yl]-piperazin-1-ylmethanone;ethyl 4-(2-chloro-5-hydroxy-4-pyridinyl)-3-methyl-1H-pyrrole-2-carboxylate;ethyl 4-(2-chloro-4-pyridinyl)-1H-pyrrole-2-carboxylate;ethyl 4-(6-chloropyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for [4-(2-chloro-5-methyl-4-pyridinyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[4-(2-chloro-4-pyridinyl)-1H-pyrrol-2-yl]-piperazin-1-ylmethanone;ethyl 4-(2-chloro-5-hydroxy-4-pyridinyl)-3-methyl-1H-pyrrole-2-carboxylate;ethyl 4-(2-chloro-4-pyridinyl)-1H-pyrrole-2-carboxylate;ethyl 4-(6-chloropyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(-c2cc(Cl)ncn2)c1C.CCOC(=O)c1[nH]cc(-c2cc(Cl)ncc2O)c1C.CCOC(=O)c1cc(-c2ccnc(Cl)c2)c[nH]1.Cc1cnc(Cl)cc1-c1c[nH]c(C(=O)N2CCOCC2)c1.O=C(c1cc(-c2ccnc(Cl)c2)c[nH]1)N1CCNCC1.

What is the InChIKey of [4-(2-chloro-5-methyl-4-pyridinyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[4-(2-chloro-4-pyridinyl)-1H-pyrrol-2-yl]-piperazin-1-ylmethanone;ethyl 4-(2-chloro-5-hydroxy-4-pyridinyl)-3-methyl-1H-pyrrole-2-carboxylate;ethyl 4-(2-chloro-4-pyridinyl)-1H-pyrrole-2-carboxylate;ethyl 4-(6-chloropyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The InChIKey is HLFIKLPPDRQXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2.C14H15ClN4O.C13H14ClN3O2.C13H13ClN2O3.C12H11ClN2O2/c1-10-8-18-14(16)7-12(10)11-6-13(17-9-11)15(20)19-2-4-21-5-3-19;15-13-8-10(1-2-17-13)11-7-12(18-9-11)14(20)19-5-3-16-4-6-19;1-4-19-13(18)12-7(2)11(8(3)17-12)9-5-10(14)16-6-15-9;1-3-19-13(18)12-7(2)9(5-16-12)8-4-11(14)15-6-10(8)17;1-2-17-12(16)10-5-9(7-15-10)8-3-4-14-11(13)6-8/h6-9,17H,2-5H2,1H3;1-2,7-9,16,18H,3-6H2;5-6,17H,4H2,1-3H3;4-6,16-17H,3H2,1-2H3;3-7,15H,2H2,1H3.

What are the key properties of [4-(2-chloro-5-methyl-4-pyridinyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[4-(2-chloro-4-pyridinyl)-1H-pyrrol-2-yl]-piperazin-1-ylmethanone;ethyl 4-(2-chloro-5-hydroxy-4-pyridinyl)-3-methyl-1H-pyrrole-2-carboxylate;ethyl 4-(2-chloro-4-pyridinyl)-1H-pyrrole-2-carboxylate;ethyl 4-(6-chloropyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?

[4-(2-chloro-5-methyl-4-pyridinyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[4-(2-chloro-4-pyridinyl)-1H-pyrrol-2-yl]-piperazin-1-ylmethanone;ethyl 4-(2-chloro-5-hydroxy-4-pyridinyl)-3-methyl-1H-pyrrole-2-carboxylate;ethyl 4-(2-chloro-4-pyridinyl)-1H-pyrrole-2-carboxylate;ethyl 4-(6-chloropyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 1407.64 g/mol, XLogP of 13.03, 13 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-chloro-5-methyl-4-pyridinyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[4-(2-chloro-4-pyridinyl)-1H-pyrrol-2-yl]-piperazin-1-ylmethanone;ethyl 4-(2-chloro-5-hydroxy-4-pyridinyl)-3-methyl-1H-pyrrole-2-carboxylate;ethyl 4-(2-chloro-4-pyridinyl)-1H-pyrrole-2-carboxylate;ethyl 4-(6-chloropyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 158512379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).