[4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;[4-[7-tert-butyl-5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;6-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid

C93H126F2N12O13 — CID 162078530

About [4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;[4-[7-tert-butyl-5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;6-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid

[4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;[4-[7-tert-butyl-5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;6-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 162078530) has the molecular formula C93H126F2N12O13 and a molecular weight of 1658.10 g/mol. Its IUPAC name is [4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;[4-[7-tert-butyl-5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;6-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: [4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;[4-[7-tert-butyl-5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;6-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid
• PubChem CID: 162078530
• Molecular Formula: C93H126F2N12O13
• Molecular Weight: 1658.10 g/mol
• Exact Mass: 1656.95
• IUPAC Name: [4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;[4-[7-tert-butyl-5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;6-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid
• SMILES: CC(C)(C)c1cc(C2CC3(CCC3)C2)nc2cc(C(=O)N3CCN(c4ccc(C(=O)O)cn4)CC3(C)C)oc12.CC1(O)CC(C(=O)N2CCN(C(=O)c3cc4nc(N5CC6(C5)CC(F)(F)C6)cc(C(C)(C)C)c4o3)C(C)(C)C2)C1.CC1(O)CC(C(=O)N2CCN(C(=O)c3cc4nc(N5CCC(C(C)(C)O)CC5)cc(C(C)(C)C)c4o3)C(C)(C)C2)C1
• InChI: InChI=1S/C32H48N4O5.C31H38N4O4.C30H40F2N4O4/c1-29(2,3)22-15-25(34-11-9-21(10-12-34)31(6,7)39)33-23-16-24(41-26(22)23)28(38)36-14-13-35(19-30(36,4)5)27(37)20-17-32(8,40)18-20;1-29(2,3)21-13-22(20-15-31(16-20)9-6-10-31)33-23-14-24(39-26(21)23)27(36)35-12-11-34(18-30(35,4)5)25-8-7-19(17-32-25)28(37)38;1-26(2,3)19-9-22(35-16-29(17-35)13-30(31,32)14-29)33-20-10-21(40-23(19)20)25(38)36-8-7-34(15-27(36,4)5)24(37)18-11-28(6,39)12-18/h15-16,20-21,39-40H,9-14,17-19H2,1-8H3;7-8,13-14,17,20H,6,9-12,15-16,18H2,1-5H3,(H,37,38);9-10,18,39H,7-8,11-17H2,1-6H3
• InChIKey: ZCAJLSCMMHXCOW-UHFFFAOYSA-N
• XLogP: 14.93
• TPSA: 300.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1658.10
LogP ≤ 5	14.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of [4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;[4-[7-tert-butyl-5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;6-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid?

The IUPAC name of [4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;[4-[7-tert-butyl-5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;6-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid (CID 162078530) is [4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;[4-[7-tert-butyl-5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;6-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for [4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;[4-[7-tert-butyl-5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;6-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid?

The canonical SMILES for [4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;[4-[7-tert-butyl-5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;6-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid is CC(C)(C)c1cc(C2CC3(CCC3)C2)nc2cc(C(=O)N3CCN(c4ccc(C(=O)O)cn4)CC3(C)C)oc12.CC1(O)CC(C(=O)N2CCN(C(=O)c3cc4nc(N5CC6(C5)CC(F)(F)C6)cc(C(C)(C)C)c4o3)C(C)(C)C2)C1.CC1(O)CC(C(=O)N2CCN(C(=O)c3cc4nc(N5CCC(C(C)(C)O)CC5)cc(C(C)(C)C)c4o3)C(C)(C)C2)C1.

What is the InChIKey of [4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;[4-[7-tert-butyl-5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;6-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid?

The InChIKey is ZCAJLSCMMHXCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N4O5.C31H38N4O4.C30H40F2N4O4/c1-29(2,3)22-15-25(34-11-9-21(10-12-34)31(6,7)39)33-23-16-24(41-26(22)23)28(38)36-14-13-35(19-30(36,4)5)27(37)20-17-32(8,40)18-20;1-29(2,3)21-13-22(20-15-31(16-20)9-6-10-31)33-23-14-24(39-26(21)23)27(36)35-12-11-34(18-30(35,4)5)25-8-7-19(17-32-25)28(37)38;1-26(2,3)19-9-22(35-16-29(17-35)13-30(31,32)14-29)33-20-10-21(40-23(19)20)25(38)36-8-7-34(15-27(36,4)5)24(37)18-11-28(6,39)12-18/h15-16,20-21,39-40H,9-14,17-19H2,1-8H3;7-8,13-14,17,20H,6,9-12,15-16,18H2,1-5H3,(H,37,38);9-10,18,39H,7-8,11-17H2,1-6H3.

What are the key properties of [4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;[4-[7-tert-butyl-5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;6-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid?

[4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;[4-[7-tert-butyl-5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;6-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 1658.10 g/mol, XLogP of 14.93, 11 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;[4-[7-tert-butyl-5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;6-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 162078530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).