2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3,3-difluoroazetidine;hydrochloride

C42H37Cl3F4N8O7 — CID 158784521

About 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3,3-difluoroazetidine;hydrochloride

2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3,3-difluoroazetidine;hydrochloride (PubChem CID 158784521) has the molecular formula C42H37Cl3F4N8O7 and a molecular weight of 948.16 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3,3-difluoroazetidine;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3,3-difluoroazetidine;hydrochloride
• PubChem CID: 158784521
• Molecular Formula: C42H37Cl3F4N8O7
• Molecular Weight: 948.16 g/mol
• Exact Mass: 946.18
• IUPAC Name: 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3,3-difluoroazetidine;hydrochloride
• SMILES: Cl.FC1(F)CNC1.O=C(NCc1ccc(Cl)cc1)c1cc2cccnc2n(CC(=O)N2CC(F)(F)C2)c1=O.O=C(O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21
• InChI: InChI=1S/C21H17ClF2N4O3.C18H14ClN3O4.C3H5F2N.ClH/c22-15-5-3-13(4-6-15)9-26-19(30)16-8-14-2-1-7-25-18(14)28(20(16)31)10-17(29)27-11-21(23,24)12-27;19-13-5-3-11(4-6-13)9-21-17(25)14-8-12-2-1-7-20-16(12)22(18(14)26)10-15(23)24;4-3(5)1-6-2-3;/h1-8H,9-12H2,(H,26,30);1-8H,9-10H2,(H,21,25)(H,23,24);6H,1-2H2;1H
• InChIKey: OBSISPQQYXLPIF-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 197.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.16
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3,3-difluoroazetidine;hydrochloride?

The IUPAC name of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3,3-difluoroazetidine;hydrochloride (CID 158784521) is 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3,3-difluoroazetidine;hydrochloride.

What is the SMILES notation for 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3,3-difluoroazetidine;hydrochloride?

The canonical SMILES for 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3,3-difluoroazetidine;hydrochloride is Cl.FC1(F)CNC1.O=C(NCc1ccc(Cl)cc1)c1cc2cccnc2n(CC(=O)N2CC(F)(F)C2)c1=O.O=C(O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21.

What is the InChIKey of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3,3-difluoroazetidine;hydrochloride?

The InChIKey is OBSISPQQYXLPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O3.C18H14ClN3O4.C3H5F2N.ClH/c22-15-5-3-13(4-6-15)9-26-19(30)16-8-14-2-1-7-25-18(14)28(20(16)31)10-17(29)27-11-21(23,24)12-27;19-13-5-3-11(4-6-13)9-21-17(25)14-8-12-2-1-7-20-16(12)22(18(14)26)10-15(23)24;4-3(5)1-6-2-3;/h1-8H,9-12H2,(H,26,30);1-8H,9-10H2,(H,21,25)(H,23,24);6H,1-2H2;1H.

What are the key properties of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3,3-difluoroazetidine;hydrochloride?

2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3,3-difluoroazetidine;hydrochloride has a molecular weight of 948.16 g/mol, XLogP of 5.17, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3,3-difluoroazetidine;hydrochloride is sourced from PubChem (CID 158784521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).