2-[(2,4-dichlorophenyl)methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid

C24H26Cl2N6O5S — CID 139414444

About 2-[(2,4-dichlorophenyl)methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid

2-[(2,4-dichlorophenyl)methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid (PubChem CID 139414444) has the molecular formula C24H26Cl2N6O5S and a molecular weight of 581.48 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[(2,4-dichlorophenyl)methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
• PubChem CID: 139414444
• Molecular Formula: C24H26Cl2N6O5S
• Molecular Weight: 581.48 g/mol
• Exact Mass: 580.11
• IUPAC Name: 2-[(2,4-dichlorophenyl)methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
• SMILES: O=C(NCC(NS(=O)(=O)Cc1ccc(Cl)cc1Cl)C(=O)O)c1cnn(CCc2ccc3c(n2)NCCC3)c1
• InChI: InChI=1S/C24H26Cl2N6O5S/c25-18-5-3-16(20(26)10-18)14-38(36,37)31-21(24(34)35)12-28-23(33)17-11-29-32(13-17)9-7-19-6-4-15-2-1-8-27-22(15)30-19/h3-6,10-11,13,21,31H,1-2,7-9,12,14H2,(H,27,30)(H,28,33)(H,34,35)
• InChIKey: FOJRWPBKDPQRLC-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 155.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.48
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?

The IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid (CID 139414444) is 2-[(2,4-dichlorophenyl)methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?

The canonical SMILES for 2-[(2,4-dichlorophenyl)methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid is O=C(NCC(NS(=O)(=O)Cc1ccc(Cl)cc1Cl)C(=O)O)c1cnn(CCc2ccc3c(n2)NCCC3)c1.

What is the InChIKey of 2-[(2,4-dichlorophenyl)methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?

The InChIKey is FOJRWPBKDPQRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N6O5S/c25-18-5-3-16(20(26)10-18)14-38(36,37)31-21(24(34)35)12-28-23(33)17-11-29-32(13-17)9-7-19-6-4-15-2-1-8-27-22(15)30-19/h3-6,10-11,13,21,31H,1-2,7-9,12,14H2,(H,27,30)(H,28,33)(H,34,35).

What are the key properties of 2-[(2,4-dichlorophenyl)methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?

2-[(2,4-dichlorophenyl)methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid has a molecular weight of 581.48 g/mol, XLogP of 2.49, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dichlorophenyl)methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 139414444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).