3-amino-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-1-propan-2-ylpiperidine-4-carboxamide;1-propan-2-ylpiperidine-4-carboxylic acid;hydrochloride

C46H53Cl3N8O7 — CID 161193935

About 3-amino-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-1-propan-2-ylpiperidine-4-carboxamide;1-propan-2-ylpiperidine-4-carboxylic acid;hydrochloride

3-amino-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-1-propan-2-ylpiperidine-4-carboxamide;1-propan-2-ylpiperidine-4-carboxylic acid;hydrochloride (PubChem CID 161193935) has the molecular formula C46H53Cl3N8O7 and a molecular weight of 936.34 g/mol. Its IUPAC name is 3-amino-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-1-propan-2-ylpiperidine-4-carboxamide;1-propan-2-ylpiperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-amino-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-1-propan-2-ylpiperidine-4-carboxamide;1-propan-2-ylpiperidine-4-carboxylic acid;hydrochloride
• PubChem CID: 161193935
• Molecular Formula: C46H53Cl3N8O7
• Molecular Weight: 936.34 g/mol
• Exact Mass: 934.31
• IUPAC Name: 3-amino-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-1-propan-2-ylpiperidine-4-carboxamide;1-propan-2-ylpiperidine-4-carboxylic acid;hydrochloride
• SMILES: CC(C)N1CCC(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)oc3ccccc23)CC1.CC(C)N1CCC(C(=O)O)CC1.Cl.Nc1c(C(=O)Nc2ccc(Cl)cn2)oc2ccccc12
• InChI: InChI=1S/C23H25ClN4O3.C14H10ClN3O2.C9H17NO2.ClH/c1-14(2)28-11-9-15(10-12-28)22(29)27-20-17-5-3-4-6-18(17)31-21(20)23(30)26-19-8-7-16(24)13-25-19;15-8-5-6-11(17-7-8)18-14(19)13-12(16)9-3-1-2-4-10(9)20-13;1-7(2)10-5-3-8(4-6-10)9(11)12;/h3-8,13-15H,9-12H2,1-2H3,(H,27,29)(H,25,26,30);1-7H,16H2,(H,17,18,19);7-8H,3-6H2,1-2H3,(H,11,12);1H
• InChIKey: MJKCDRYBVKYXGM-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 209.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.34
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-1-propan-2-ylpiperidine-4-carboxamide;1-propan-2-ylpiperidine-4-carboxylic acid;hydrochloride?

The IUPAC name of 3-amino-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-1-propan-2-ylpiperidine-4-carboxamide;1-propan-2-ylpiperidine-4-carboxylic acid;hydrochloride (CID 161193935) is 3-amino-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-1-propan-2-ylpiperidine-4-carboxamide;1-propan-2-ylpiperidine-4-carboxylic acid;hydrochloride.

What is the SMILES notation for 3-amino-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-1-propan-2-ylpiperidine-4-carboxamide;1-propan-2-ylpiperidine-4-carboxylic acid;hydrochloride?

The canonical SMILES for 3-amino-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-1-propan-2-ylpiperidine-4-carboxamide;1-propan-2-ylpiperidine-4-carboxylic acid;hydrochloride is CC(C)N1CCC(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)oc3ccccc23)CC1.CC(C)N1CCC(C(=O)O)CC1.Cl.Nc1c(C(=O)Nc2ccc(Cl)cn2)oc2ccccc12.

What is the InChIKey of 3-amino-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-1-propan-2-ylpiperidine-4-carboxamide;1-propan-2-ylpiperidine-4-carboxylic acid;hydrochloride?

The InChIKey is MJKCDRYBVKYXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3.C14H10ClN3O2.C9H17NO2.ClH/c1-14(2)28-11-9-15(10-12-28)22(29)27-20-17-5-3-4-6-18(17)31-21(20)23(30)26-19-8-7-16(24)13-25-19;15-8-5-6-11(17-7-8)18-14(19)13-12(16)9-3-1-2-4-10(9)20-13;1-7(2)10-5-3-8(4-6-10)9(11)12;/h3-8,13-15H,9-12H2,1-2H3,(H,27,29)(H,25,26,30);1-7H,16H2,(H,17,18,19);7-8H,3-6H2,1-2H3,(H,11,12);1H.

What are the key properties of 3-amino-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-1-propan-2-ylpiperidine-4-carboxamide;1-propan-2-ylpiperidine-4-carboxylic acid;hydrochloride?

3-amino-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-1-propan-2-ylpiperidine-4-carboxamide;1-propan-2-ylpiperidine-4-carboxylic acid;hydrochloride has a molecular weight of 936.34 g/mol, XLogP of 9.72, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-1-propan-2-ylpiperidine-4-carboxamide;1-propan-2-ylpiperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 161193935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).