2-[2-[1-(4-carbamoylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-3-(2-phenylethynyl)-1-pyridinyl]acetic acid

C31H22ClN5O5S — CID 118959425

About 2-[2-[1-(4-carbamoylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-3-(2-phenylethynyl)-1-pyridinyl]acetic acid

2-[2-[1-(4-carbamoylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-3-(2-phenylethynyl)-1-pyridinyl]acetic acid (PubChem CID 118959425) has the molecular formula C31H22ClN5O5S and a molecular weight of 612.07 g/mol. Its IUPAC name is 2-[2-[1-(4-carbamoylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-3-(2-phenylethynyl)-1-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[1-(4-carbamoylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-3-(2-phenylethynyl)-1-pyridinyl]acetic acid
• PubChem CID: 118959425
• Molecular Formula: C31H22ClN5O5S
• Molecular Weight: 612.07 g/mol
• Exact Mass: 611.10
• IUPAC Name: 2-[2-[1-(4-carbamoylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-3-(2-phenylethynyl)-1-pyridinyl]acetic acid
• SMILES: NC(=O)c1ccc(C(=O)n2nc(-c3c(C#Cc4ccccc4)ccc(=O)n3CC(=O)O)cc2NCc2ccc(Cl)s2)cc1
• InChI: InChI=1S/C31H22ClN5O5S/c32-25-14-13-23(43-25)17-34-26-16-24(35-37(26)31(42)22-10-8-21(9-11-22)30(33)41)29-20(7-6-19-4-2-1-3-5-19)12-15-27(38)36(29)18-28(39)40/h1-5,8-16,34H,17-18H2,(H2,33,41)(H,39,40)
• InChIKey: QMVYGHFJIGPVFY-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 149.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.07
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(4-carbamoylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-3-(2-phenylethynyl)-1-pyridinyl]acetic acid?

The IUPAC name of 2-[2-[1-(4-carbamoylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-3-(2-phenylethynyl)-1-pyridinyl]acetic acid (CID 118959425) is 2-[2-[1-(4-carbamoylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-3-(2-phenylethynyl)-1-pyridinyl]acetic acid.

What is the SMILES notation for 2-[2-[1-(4-carbamoylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-3-(2-phenylethynyl)-1-pyridinyl]acetic acid?

The canonical SMILES for 2-[2-[1-(4-carbamoylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-3-(2-phenylethynyl)-1-pyridinyl]acetic acid is NC(=O)c1ccc(C(=O)n2nc(-c3c(C#Cc4ccccc4)ccc(=O)n3CC(=O)O)cc2NCc2ccc(Cl)s2)cc1.

What is the InChIKey of 2-[2-[1-(4-carbamoylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-3-(2-phenylethynyl)-1-pyridinyl]acetic acid?

The InChIKey is QMVYGHFJIGPVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClN5O5S/c32-25-14-13-23(43-25)17-34-26-16-24(35-37(26)31(42)22-10-8-21(9-11-22)30(33)41)29-20(7-6-19-4-2-1-3-5-19)12-15-27(38)36(29)18-28(39)40/h1-5,8-16,34H,17-18H2,(H2,33,41)(H,39,40).

What are the key properties of 2-[2-[1-(4-carbamoylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-3-(2-phenylethynyl)-1-pyridinyl]acetic acid?

2-[2-[1-(4-carbamoylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-3-(2-phenylethynyl)-1-pyridinyl]acetic acid has a molecular weight of 612.07 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-(4-carbamoylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-3-(2-phenylethynyl)-1-pyridinyl]acetic acid is sourced from PubChem (CID 118959425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).