5-chloro-2-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid;5-chloro-2-ethyl-1-methyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide;5-chloro-3-iodopyridin-2-amine;methane;methyl 5-chloro-2-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxylate;methyl 5-chloro-2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxopentanoate;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine

C95H102Cl5F6IN16O12 — CID 158740722

About 5-chloro-2-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid;5-chloro-2-ethyl-1-methyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide;5-chloro-3-iodopyridin-2-amine;methane;methyl 5-chloro-2-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxylate;methyl 5-chloro-2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxopentanoate;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine

5-chloro-2-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid;5-chloro-2-ethyl-1-methyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide;5-chloro-3-iodopyridin-2-amine;methane;methyl 5-chloro-2-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxylate;methyl 5-chloro-2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxopentanoate;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine (PubChem CID 158740722) has the molecular formula C95H102Cl5F6IN16O12 and a molecular weight of 2078.12 g/mol. Its IUPAC name is 5-chloro-2-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid;5-chloro-2-ethyl-1-methyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide;5-chloro-3-iodopyridin-2-amine;methane;methyl 5-chloro-2-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxylate;methyl 5-chloro-2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxopentanoate;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine.

Molecular Properties

• Compound Name: 5-chloro-2-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid;5-chloro-2-ethyl-1-methyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide;5-chloro-3-iodopyridin-2-amine;methane;methyl 5-chloro-2-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxylate;methyl 5-chloro-2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxopentanoate;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine
• PubChem CID: 158740722
• Molecular Formula: C95H102Cl5F6IN16O12
• Molecular Weight: 2078.12 g/mol
• Exact Mass: 2074.53
• IUPAC Name: 5-chloro-2-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid;5-chloro-2-ethyl-1-methyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide;5-chloro-3-iodopyridin-2-amine;methane;methyl 5-chloro-2-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxylate;methyl 5-chloro-2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxopentanoate;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine
• SMILES: C.CCC(=O)CC(=O)OC.CCc1[nH]c2ncc(Cl)cc2c1C(=O)OC.CCc1c(C(=O)NCc2ccc(N3CC4(C3)CN(c3ccc(OC(F)(F)F)cc3)C4)cc2)c2cc(Cl)cnc2n1C.CCc1c(C(=O)O)c2cc(Cl)cnc2n1C.CCc1c(C(=O)OC)c2cc(Cl)cnc2n1C.NCc1ccc(N2CC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1.Nc1ncc(Cl)cc1I
• InChI: InChI=1S/C30H29ClF3N5O2.C19H20F3N3O.C12H13ClN2O2.2C11H11ClN2O2.C6H10O3.C5H4ClIN2.CH4/c1-3-25-26(24-12-20(31)14-35-27(24)37(25)2)28(40)36-13-19-4-6-21(7-5-19)38-15-29(16-38)17-39(18-29)22-8-10-23(11-9-22)41-30(32,33)34;20-19(21,22)26-17-7-5-16(6-8-17)25-12-18(13-25)10-24(11-18)15-3-1-14(9-23)2-4-15;1-4-9-10(12(16)17-3)8-5-7(13)6-14-11(8)15(9)2;1-3-8-9(11(15)16-2)7-4-6(12)5-13-10(7)14-8;1-3-8-9(11(15)16)7-4-6(12)5-13-10(7)14(8)2;1-3-5(7)4-6(8)9-2;6-3-1-4(7)5(8)9-2-3;/h4-12,14H,3,13,15-18H2,1-2H3,(H,36,40);1-8H,9-13,23H2;5-6H,4H2,1-3H3;4-5H,3H2,1-2H3,(H,13,14);4-5H,3H2,1-2H3,(H,15,16);3-4H2,1-2H3;1-2H,(H2,8,9);1H4
• InChIKey: IMGKJPOMMCQXGQ-UHFFFAOYSA-N
• XLogP: 20.03
• TPSA: 340.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2078.12
LogP ≤ 5	20.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid;5-chloro-2-ethyl-1-methyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide;5-chloro-3-iodopyridin-2-amine;methane;methyl 5-chloro-2-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxylate;methyl 5-chloro-2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxopentanoate;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine?

The IUPAC name of 5-chloro-2-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid;5-chloro-2-ethyl-1-methyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide;5-chloro-3-iodopyridin-2-amine;methane;methyl 5-chloro-2-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxylate;methyl 5-chloro-2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxopentanoate;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine (CID 158740722) is 5-chloro-2-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid;5-chloro-2-ethyl-1-methyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide;5-chloro-3-iodopyridin-2-amine;methane;methyl 5-chloro-2-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxylate;methyl 5-chloro-2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxopentanoate;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine.

What is the SMILES notation for 5-chloro-2-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid;5-chloro-2-ethyl-1-methyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide;5-chloro-3-iodopyridin-2-amine;methane;methyl 5-chloro-2-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxylate;methyl 5-chloro-2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxopentanoate;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine?

The canonical SMILES for 5-chloro-2-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid;5-chloro-2-ethyl-1-methyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide;5-chloro-3-iodopyridin-2-amine;methane;methyl 5-chloro-2-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxylate;methyl 5-chloro-2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxopentanoate;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine is C.CCC(=O)CC(=O)OC.CCc1[nH]c2ncc(Cl)cc2c1C(=O)OC.CCc1c(C(=O)NCc2ccc(N3CC4(C3)CN(c3ccc(OC(F)(F)F)cc3)C4)cc2)c2cc(Cl)cnc2n1C.CCc1c(C(=O)O)c2cc(Cl)cnc2n1C.CCc1c(C(=O)OC)c2cc(Cl)cnc2n1C.NCc1ccc(N2CC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1.Nc1ncc(Cl)cc1I.

What is the InChIKey of 5-chloro-2-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid;5-chloro-2-ethyl-1-methyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide;5-chloro-3-iodopyridin-2-amine;methane;methyl 5-chloro-2-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxylate;methyl 5-chloro-2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxopentanoate;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine?

The InChIKey is IMGKJPOMMCQXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3N5O2.C19H20F3N3O.C12H13ClN2O2.2C11H11ClN2O2.C6H10O3.C5H4ClIN2.CH4/c1-3-25-26(24-12-20(31)14-35-27(24)37(25)2)28(40)36-13-19-4-6-21(7-5-19)38-15-29(16-38)17-39(18-29)22-8-10-23(11-9-22)41-30(32,33)34;20-19(21,22)26-17-7-5-16(6-8-17)25-12-18(13-25)10-24(11-18)15-3-1-14(9-23)2-4-15;1-4-9-10(12(16)17-3)8-5-7(13)6-14-11(8)15(9)2;1-3-8-9(11(15)16-2)7-4-6(12)5-13-10(7)14-8;1-3-8-9(11(15)16)7-4-6(12)5-13-10(7)14(8)2;1-3-5(7)4-6(8)9-2;6-3-1-4(7)5(8)9-2-3;/h4-12,14H,3,13,15-18H2,1-2H3,(H,36,40);1-8H,9-13,23H2;5-6H,4H2,1-3H3;4-5H,3H2,1-2H3,(H,13,14);4-5H,3H2,1-2H3,(H,15,16);3-4H2,1-2H3;1-2H,(H2,8,9);1H4.

What are the key properties of 5-chloro-2-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid;5-chloro-2-ethyl-1-methyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide;5-chloro-3-iodopyridin-2-amine;methane;methyl 5-chloro-2-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxylate;methyl 5-chloro-2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxopentanoate;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine?

5-chloro-2-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid;5-chloro-2-ethyl-1-methyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide;5-chloro-3-iodopyridin-2-amine;methane;methyl 5-chloro-2-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxylate;methyl 5-chloro-2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxopentanoate;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine has a molecular weight of 2078.12 g/mol, XLogP of 20.03, 20 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid;5-chloro-2-ethyl-1-methyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide;5-chloro-3-iodopyridin-2-amine;methane;methyl 5-chloro-2-ethyl-1-methylpyrrolo[2,3-b]pyridine-3-carboxylate;methyl 5-chloro-2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxopentanoate;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine is sourced from PubChem (CID 158740722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).