azepan-1-yl-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]methanone;2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid;6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid;4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one

C112H117Cl3F3N15O13 — CID 159012603

About azepan-1-yl-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]methanone;2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid;6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid;4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one

azepan-1-yl-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]methanone;2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid;6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid;4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one (PubChem CID 159012603) has the molecular formula C112H117Cl3F3N15O13 and a molecular weight of 2044.61 g/mol. Its IUPAC name is azepan-1-yl-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]methanone;2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid;6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid;4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one.

Molecular Properties

• Compound Name: azepan-1-yl-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]methanone;2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid;6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid;4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one
• PubChem CID: 159012603
• Molecular Formula: C112H117Cl3F3N15O13
• Molecular Weight: 2044.61 g/mol
• Exact Mass: 2041.80
• IUPAC Name: azepan-1-yl-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]methanone;2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid;6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid;4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one
• SMILES: CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4cc(C(=O)O)ccn4)CC3(C)C)oc12.CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4ccc(C(=O)O)cn4)CC3(C)C)oc12.CC(C)(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCCCCC3)oc12.Cc1cc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)cc5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)n[nH]1
• InChI: InChI=1S/2C30H30ClFN4O4.C28H30ClN5O3.C24H27FN2O2/c1-29(2,3)19-13-22(17-6-8-20(31)21(32)12-17)34-23-14-24(40-26(19)23)27(37)36-11-10-35(16-30(36,4)5)25-9-7-18(15-33-25)28(38)39;1-29(2,3)19-14-22(17-6-7-20(31)21(32)12-17)34-23-15-24(40-26(19)23)27(37)36-11-10-35(16-30(36,4)5)25-13-18(28(38)39)8-9-33-25;1-16-13-23(32-31-16)33-11-12-34(28(5,6)26(33)36)25(35)22-15-21-24(37-22)19(27(2,3)4)14-20(30-21)17-7-9-18(29)10-8-17;1-24(2,3)18-14-19(16-8-10-17(25)11-9-16)26-20-15-21(29-22(18)20)23(28)27-12-6-4-5-7-13-27/h2*6-9,12-15H,10-11,16H2,1-5H3,(H,38,39);7-10,13-15H,11-12H2,1-6H3,(H,31,32);8-11,14-15H,4-7,12-13H2,1-3H3
• InChIKey: JSRKRFLWWKGULV-UHFFFAOYSA-N
• XLogP: 24.53
• TPSA: 341.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2044.61
LogP ≤ 5	24.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]methanone;2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid;6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid;4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one?

The IUPAC name of azepan-1-yl-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]methanone;2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid;6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid;4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one (CID 159012603) is azepan-1-yl-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]methanone;2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid;6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid;4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one.

What is the SMILES notation for azepan-1-yl-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]methanone;2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid;6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid;4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one?

The canonical SMILES for azepan-1-yl-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]methanone;2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid;6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid;4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4cc(C(=O)O)ccn4)CC3(C)C)oc12.CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4ccc(C(=O)O)cn4)CC3(C)C)oc12.CC(C)(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCCCCC3)oc12.Cc1cc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)cc5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)n[nH]1.

What is the InChIKey of azepan-1-yl-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]methanone;2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid;6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid;4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one?

The InChIKey is JSRKRFLWWKGULV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H30ClFN4O4.C28H30ClN5O3.C24H27FN2O2/c1-29(2,3)19-13-22(17-6-8-20(31)21(32)12-17)34-23-14-24(40-26(19)23)27(37)36-11-10-35(16-30(36,4)5)25-9-7-18(15-33-25)28(38)39;1-29(2,3)19-14-22(17-6-7-20(31)21(32)12-17)34-23-15-24(40-26(19)23)27(37)36-11-10-35(16-30(36,4)5)25-13-18(28(38)39)8-9-33-25;1-16-13-23(32-31-16)33-11-12-34(28(5,6)26(33)36)25(35)22-15-21-24(37-22)19(27(2,3)4)14-20(30-21)17-7-9-18(29)10-8-17;1-24(2,3)18-14-19(16-8-10-17(25)11-9-16)26-20-15-21(29-22(18)20)23(28)27-12-6-4-5-7-13-27/h2*6-9,12-15H,10-11,16H2,1-5H3,(H,38,39);7-10,13-15H,11-12H2,1-6H3,(H,31,32);8-11,14-15H,4-7,12-13H2,1-3H3.

What are the key properties of azepan-1-yl-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]methanone;2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid;6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid;4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one?

azepan-1-yl-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]methanone;2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid;6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid;4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one has a molecular weight of 2044.61 g/mol, XLogP of 24.53, 13 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for azepan-1-yl-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]methanone;2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid;6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid;4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one is sourced from PubChem (CID 159012603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).