2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetic acid;bis(4-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid);1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile

C127H155Cl2F4N11O18 — CID 160756509

About 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetic acid;bis(4-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid);1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile

2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetic acid;bis(4-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid);1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile (PubChem CID 160756509) has the molecular formula C127H155Cl2F4N11O18 and a molecular weight of 2270.59 g/mol. Its IUPAC name is 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetic acid;bis(4-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid);1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetic acid;bis(4-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid);1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile
• PubChem CID: 160756509
• Molecular Formula: C127H155Cl2F4N11O18
• Molecular Weight: 2270.59 g/mol
• Exact Mass: 2268.09
• IUPAC Name: 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetic acid;bis(4-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid);1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile
• SMILES: CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCC(CC(=O)O)CC3(C)C)oc12.CC1(C(=O)O)CCC(C(=O)N2CCN(C(=O)c3cc4nc(C5CC6(CCC6)C5)cc(C(C)(C)C)c4o3)C(C)(C)C2)CC1.CC1(C(=O)O)CCC(C(=O)N2CCN(C(=O)c3cc4nc(C5CC6(CCC6)C5)cc(C(C)(C)C)c4o3)C(C)(C)C2)CC1.CC1(O)CC(C(=O)N2CCC(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C5(C#N)CC(F)(F)C5)c4o3)C(C)(C)C2)C1
• InChI: InChI=1S/2C34H47N3O5.C32H31ClF3N3O4.C27H30ClFN2O4/c2*1-31(2,3)23-16-24(22-18-34(19-22)10-7-11-34)35-25-17-26(42-27(23)25)29(39)37-15-14-36(20-32(37,4)5)28(38)21-8-12-33(6,13-9-21)30(40)41;1-29(2)16-39(28(41)18-11-30(3,42)12-18)7-6-19(29)26(40)25-10-24-27(43-25)20(31(15-37)13-32(35,36)14-31)9-23(38-24)17-4-5-21(33)22(34)8-17;1-26(2,3)17-12-20(16-6-7-18(28)19(29)11-16)30-21-13-22(35-24(17)21)25(34)31-9-8-15(10-23(32)33)14-27(31,4)5/h2*16-17,21-22H,7-15,18-20H2,1-6H3,(H,40,41);4-5,8-10,18-19,42H,6-7,11-14,16H2,1-3H3;6-7,11-13,15H,8-10,14H2,1-5H3,(H,32,33)
• InChIKey: RXMRXGIVFFPYDH-UHFFFAOYSA-N
• XLogP: 26.42
• TPSA: 398.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2270.59
LogP ≤ 5	26.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetic acid;bis(4-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid);1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile?

The IUPAC name of 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetic acid;bis(4-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid);1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile (CID 160756509) is 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetic acid;bis(4-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid);1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile.

What is the SMILES notation for 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetic acid;bis(4-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid);1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile?

The canonical SMILES for 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetic acid;bis(4-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid);1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCC(CC(=O)O)CC3(C)C)oc12.CC1(C(=O)O)CCC(C(=O)N2CCN(C(=O)c3cc4nc(C5CC6(CCC6)C5)cc(C(C)(C)C)c4o3)C(C)(C)C2)CC1.CC1(C(=O)O)CCC(C(=O)N2CCN(C(=O)c3cc4nc(C5CC6(CCC6)C5)cc(C(C)(C)C)c4o3)C(C)(C)C2)CC1.CC1(O)CC(C(=O)N2CCC(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C5(C#N)CC(F)(F)C5)c4o3)C(C)(C)C2)C1.

What is the InChIKey of 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetic acid;bis(4-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid);1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile?

The InChIKey is RXMRXGIVFFPYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H47N3O5.C32H31ClF3N3O4.C27H30ClFN2O4/c2*1-31(2,3)23-16-24(22-18-34(19-22)10-7-11-34)35-25-17-26(42-27(23)25)29(39)37-15-14-36(20-32(37,4)5)28(38)21-8-12-33(6,13-9-21)30(40)41;1-29(2)16-39(28(41)18-11-30(3,42)12-18)7-6-19(29)26(40)25-10-24-27(43-25)20(31(15-37)13-32(35,36)14-31)9-23(38-24)17-4-5-21(33)22(34)8-17;1-26(2,3)17-12-20(16-6-7-18(28)19(29)11-16)30-21-13-22(35-24(17)21)25(34)31-9-8-15(10-23(32)33)14-27(31,4)5/h2*16-17,21-22H,7-15,18-20H2,1-6H3,(H,40,41);4-5,8-10,18-19,42H,6-7,11-14,16H2,1-3H3;6-7,11-13,15H,8-10,14H2,1-5H3,(H,32,33).

What are the key properties of 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetic acid;bis(4-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid);1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile?

2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetic acid;bis(4-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid);1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile has a molecular weight of 2270.59 g/mol, XLogP of 26.42, 17 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetic acid;bis(4-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid);1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile is sourced from PubChem (CID 160756509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).