3-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-methoxy-2-oxo-1-pyridinyl]-2-oxopropanoic acid;methyl 3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[3-(hydroxymethyl)benzoyl]pyrazol-3-yl]-6-oxo-4-pyridin-2-yl-1-pyridinyl]-2-oxopropanoate

C55H42Cl2F3N9O12S2 — CID 130423080

About 3-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-methoxy-2-oxo-1-pyridinyl]-2-oxopropanoic acid;methyl 3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[3-(hydroxymethyl)benzoyl]pyrazol-3-yl]-6-oxo-4-pyridin-2-yl-1-pyridinyl]-2-oxopropanoate

3-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-methoxy-2-oxo-1-pyridinyl]-2-oxopropanoic acid;methyl 3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[3-(hydroxymethyl)benzoyl]pyrazol-3-yl]-6-oxo-4-pyridin-2-yl-1-pyridinyl]-2-oxopropanoate (PubChem CID 130423080) has the molecular formula C55H42Cl2F3N9O12S2 and a molecular weight of 1213.03 g/mol. Its IUPAC name is 3-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-methoxy-2-oxo-1-pyridinyl]-2-oxopropanoic acid;methyl 3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[3-(hydroxymethyl)benzoyl]pyrazol-3-yl]-6-oxo-4-pyridin-2-yl-1-pyridinyl]-2-oxopropanoate.

Molecular Properties

• Compound Name: 3-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-methoxy-2-oxo-1-pyridinyl]-2-oxopropanoic acid;methyl 3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[3-(hydroxymethyl)benzoyl]pyrazol-3-yl]-6-oxo-4-pyridin-2-yl-1-pyridinyl]-2-oxopropanoate
• PubChem CID: 130423080
• Molecular Formula: C55H42Cl2F3N9O12S2
• Molecular Weight: 1213.03 g/mol
• Exact Mass: 1211.17
• IUPAC Name: 3-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-methoxy-2-oxo-1-pyridinyl]-2-oxopropanoic acid;methyl 3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[3-(hydroxymethyl)benzoyl]pyrazol-3-yl]-6-oxo-4-pyridin-2-yl-1-pyridinyl]-2-oxopropanoate
• SMILES: COC(=O)C(=O)Cn1c(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3cccc(CO)c3)n2)cc(-c2ccccn2)cc1=O.COc1ccc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3ccccc3C(F)(F)F)n2)n(CC(=O)C(=O)O)c1=O
• InChI: InChI=1S/C30H24ClN5O6S.C25H18ClF3N4O6S/c1-42-30(41)25(38)16-35-24(12-20(13-28(35)39)22-7-2-3-10-32-22)23-14-27(33-15-21-8-9-26(31)43-21)36(34-23)29(40)19-6-4-5-18(11-19)17-37;1-39-19-8-7-17(32(23(19)36)12-18(34)24(37)38)16-10-21(30-11-13-6-9-20(26)40-13)33(31-16)22(35)14-4-2-3-5-15(14)25(27,28)29/h2-14,33,37H,15-17H2,1H3;2-10,30H,11-12H2,1H3,(H,37,38)
• InChIKey: XVYRBJPSARNMQX-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 277.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.03
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-methoxy-2-oxo-1-pyridinyl]-2-oxopropanoic acid;methyl 3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[3-(hydroxymethyl)benzoyl]pyrazol-3-yl]-6-oxo-4-pyridin-2-yl-1-pyridinyl]-2-oxopropanoate?

The IUPAC name of 3-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-methoxy-2-oxo-1-pyridinyl]-2-oxopropanoic acid;methyl 3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[3-(hydroxymethyl)benzoyl]pyrazol-3-yl]-6-oxo-4-pyridin-2-yl-1-pyridinyl]-2-oxopropanoate (CID 130423080) is 3-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-methoxy-2-oxo-1-pyridinyl]-2-oxopropanoic acid;methyl 3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[3-(hydroxymethyl)benzoyl]pyrazol-3-yl]-6-oxo-4-pyridin-2-yl-1-pyridinyl]-2-oxopropanoate.

What is the SMILES notation for 3-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-methoxy-2-oxo-1-pyridinyl]-2-oxopropanoic acid;methyl 3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[3-(hydroxymethyl)benzoyl]pyrazol-3-yl]-6-oxo-4-pyridin-2-yl-1-pyridinyl]-2-oxopropanoate?

The canonical SMILES for 3-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-methoxy-2-oxo-1-pyridinyl]-2-oxopropanoic acid;methyl 3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[3-(hydroxymethyl)benzoyl]pyrazol-3-yl]-6-oxo-4-pyridin-2-yl-1-pyridinyl]-2-oxopropanoate is COC(=O)C(=O)Cn1c(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3cccc(CO)c3)n2)cc(-c2ccccn2)cc1=O.COc1ccc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3ccccc3C(F)(F)F)n2)n(CC(=O)C(=O)O)c1=O.

What is the InChIKey of 3-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-methoxy-2-oxo-1-pyridinyl]-2-oxopropanoic acid;methyl 3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[3-(hydroxymethyl)benzoyl]pyrazol-3-yl]-6-oxo-4-pyridin-2-yl-1-pyridinyl]-2-oxopropanoate?

The InChIKey is XVYRBJPSARNMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN5O6S.C25H18ClF3N4O6S/c1-42-30(41)25(38)16-35-24(12-20(13-28(35)39)22-7-2-3-10-32-22)23-14-27(33-15-21-8-9-26(31)43-21)36(34-23)29(40)19-6-4-5-18(11-19)17-37;1-39-19-8-7-17(32(23(19)36)12-18(34)24(37)38)16-10-21(30-11-13-6-9-20(26)40-13)33(31-16)22(35)14-4-2-3-5-15(14)25(27,28)29/h2-14,33,37H,15-17H2,1H3;2-10,30H,11-12H2,1H3,(H,37,38).

What are the key properties of 3-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-methoxy-2-oxo-1-pyridinyl]-2-oxopropanoic acid;methyl 3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[3-(hydroxymethyl)benzoyl]pyrazol-3-yl]-6-oxo-4-pyridin-2-yl-1-pyridinyl]-2-oxopropanoate?

3-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-methoxy-2-oxo-1-pyridinyl]-2-oxopropanoic acid;methyl 3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[3-(hydroxymethyl)benzoyl]pyrazol-3-yl]-6-oxo-4-pyridin-2-yl-1-pyridinyl]-2-oxopropanoate has a molecular weight of 1213.03 g/mol, XLogP of 8.43, 19 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-methoxy-2-oxo-1-pyridinyl]-2-oxopropanoic acid;methyl 3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[3-(hydroxymethyl)benzoyl]pyrazol-3-yl]-6-oxo-4-pyridin-2-yl-1-pyridinyl]-2-oxopropanoate is sourced from PubChem (CID 130423080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).