5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid;3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid;4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one;methane;molecular hydrogen

C89H93Cl3F3N13O14 — CID 157442401

About 5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid;3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid;4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one;methane;molecular hydrogen

5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid;3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid;4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one;methane;molecular hydrogen (PubChem CID 157442401) has the molecular formula C89H93Cl3F3N13O14 and a molecular weight of 1732.15 g/mol. Its IUPAC name is 5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid;3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid;4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one;methane;molecular hydrogen.

Molecular Properties

• Compound Name: 5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid;3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid;4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one;methane;molecular hydrogen
• PubChem CID: 157442401
• Molecular Formula: C89H93Cl3F3N13O14
• Molecular Weight: 1732.15 g/mol
• Exact Mass: 1729.60
• IUPAC Name: 5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid;3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid;4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one;methane;molecular hydrogen
• SMILES: C.CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4cc(C(=O)O)[nH]n4)C(=O)C3(C)C)oc12.CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCNC(=O)C3(C)C)oc12.COc1ccc(Cn2nc(C(=O)O)cc2N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)cc1.[H][H]
• InChI: InChI=1S/C36H35ClFN5O6.C28H27ClFN5O5.C24H25ClFN3O3.CH4.H2/c1-35(2,3)23-16-26(21-9-12-24(37)25(38)15-21)39-27-17-29(49-31(23)27)32(44)42-14-13-41(34(47)36(42,4)5)30-18-28(33(45)46)40-43(30)19-20-7-10-22(48-6)11-8-20;1-27(2,3)15-11-18(14-6-7-16(29)17(30)10-14)31-19-12-21(40-23(15)19)24(36)35-9-8-34(26(39)28(35,4)5)22-13-20(25(37)38)32-33-22;1-23(2,3)14-11-17(13-6-7-15(25)16(26)10-13)28-18-12-19(32-20(14)18)21(30)29-9-8-27-22(31)24(29,4)5;;/h7-12,15-18H,13-14,19H2,1-6H3,(H,45,46);6-7,10-13H,8-9H2,1-5H3,(H,32,33)(H,37,38);6-7,10-12H,8-9H2,1-5H3,(H,27,31);1H4;1H
• InChIKey: BRVAVDGUGKSWKS-UHFFFAOYSA-N
• XLogP: 17.90
• TPSA: 339.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1732.15
LogP ≤ 5	17.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid;3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid;4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one;methane;molecular hydrogen?

The IUPAC name of 5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid;3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid;4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one;methane;molecular hydrogen (CID 157442401) is 5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid;3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid;4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one;methane;molecular hydrogen.

What is the SMILES notation for 5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid;3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid;4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one;methane;molecular hydrogen?

The canonical SMILES for 5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid;3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid;4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one;methane;molecular hydrogen is C.CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4cc(C(=O)O)[nH]n4)C(=O)C3(C)C)oc12.CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCNC(=O)C3(C)C)oc12.COc1ccc(Cn2nc(C(=O)O)cc2N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)cc1.[H][H].

What is the InChIKey of 5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid;3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid;4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one;methane;molecular hydrogen?

The InChIKey is BRVAVDGUGKSWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClFN5O6.C28H27ClFN5O5.C24H25ClFN3O3.CH4.H2/c1-35(2,3)23-16-26(21-9-12-24(37)25(38)15-21)39-27-17-29(49-31(23)27)32(44)42-14-13-41(34(47)36(42,4)5)30-18-28(33(45)46)40-43(30)19-20-7-10-22(48-6)11-8-20;1-27(2,3)15-11-18(14-6-7-16(29)17(30)10-14)31-19-12-21(40-23(15)19)24(36)35-9-8-34(26(39)28(35,4)5)22-13-20(25(37)38)32-33-22;1-23(2,3)14-11-17(13-6-7-15(25)16(26)10-13)28-18-12-19(32-20(14)18)21(30)29-9-8-27-22(31)24(29,4)5;;/h7-12,15-18H,13-14,19H2,1-6H3,(H,45,46);6-7,10-13H,8-9H2,1-5H3,(H,32,33)(H,37,38);6-7,10-12H,8-9H2,1-5H3,(H,27,31);1H4;1H.

What are the key properties of 5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid;3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid;4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one;methane;molecular hydrogen?

5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid;3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid;4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one;methane;molecular hydrogen has a molecular weight of 1732.15 g/mol, XLogP of 17.90, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid;3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid;4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one;methane;molecular hydrogen is sourced from PubChem (CID 157442401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).