2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)-4-pyridinyl]-2-oxoacetic acid;methyl 2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-6-methoxy-2-oxo-1-pyridinyl]acetate

C52H44Cl2F3N9O11S2 — CID 130423123

IUPAC2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)-4-pyridinyl]-2-oxoacetic acid;methyl 2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-6-methoxy-2-oxo-1-pyridinyl]acetate
SMILESCC(C)(C)C(=O)n1nc(-c2c(C(=O)C(=O)O)ccn(CC(=O)c3ccccn3)c2=O)cc1NCc1ccc(Cl)s1.COC(=O)Cn1c(OC)ccc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3ccccc3C(F)(F)F)n2)c1=O
InChIInChI=1S/C27H24ClN5O6S.C25H20ClF3N4O5S/c1-27(2,3)26(39)33-21(30-13-15-7-8-20(28)40-15)12-18(31-33)22-16(23(35)25(37)38)9-11-32(24(22)36)14-19(34)17-6-4-5-10-29-17;1-37-21-10-8-16(23(35)32(21)13-22(34)38-2)18-11-20(30-12-14-7-9-19(26)39-14)33(31-18)24(36)15-5-3-4-6-17(15)25(27,28)29/h4-12,30H,13-14H2,1-3H3,(H,37,38);3-11,30H,12-13H2,1-2H3
InChIKeyQQFNNPMHIDYAMF-UHFFFAOYSA-N
MW1163.01 g/mol
LogP9.20
Rot. Bonds17

About 2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)-4-pyridinyl]-2-oxoacetic acid;methyl 2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-6-methoxy-2-oxo-1-pyridinyl]acetate

2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)-4-pyridinyl]-2-oxoacetic acid;methyl 2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-6-methoxy-2-oxo-1-pyridinyl]acetate (PubChem CID 130423123) has the molecular formula C52H44Cl2F3N9O11S2 and a molecular weight of 1163.01 g/mol. Its IUPAC name is 2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)-4-pyridinyl]-2-oxoacetic acid;methyl 2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-6-methoxy-2-oxo-1-pyridinyl]acetate.

Molecular Properties

Compound Name2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)-4-pyridinyl]-2-oxoacetic acid;methyl 2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-6-methoxy-2-oxo-1-pyridinyl]acetate
PubChem CID130423123
Molecular FormulaC52H44Cl2F3N9O11S2
Molecular Weight1163.01 g/mol
Exact Mass1161.19
IUPAC Name2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)-4-pyridinyl]-2-oxoacetic acid;methyl 2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-6-methoxy-2-oxo-1-pyridinyl]acetate
SMILESCC(C)(C)C(=O)n1nc(-c2c(C(=O)C(=O)O)ccn(CC(=O)c3ccccn3)c2=O)cc1NCc1ccc(Cl)s1.COC(=O)Cn1c(OC)ccc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3ccccc3C(F)(F)F)n2)c1=O
InChIInChI=1S/C27H24ClN5O6S.C25H20ClF3N4O5S/c1-27(2,3)26(39)33-21(30-13-15-7-8-20(28)40-15)12-18(31-33)22-16(23(35)25(37)38)9-11-32(24(22)36)14-19(34)17-6-4-5-10-29-17;1-37-21-10-8-16(23(35)32(21)13-22(34)38-2)18-11-20(30-12-14-7-9-19(26)39-14)33(31-18)24(36)15-5-3-4-6-17(15)25(27,28)29/h4-12,30H,13-14H2,1-3H3,(H,37,38);3-11,30H,12-13H2,1-2H3
InChIKeyQQFNNPMHIDYAMF-UHFFFAOYSA-N
XLogP9.20
TPSA257.70 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.01
LogP ≤ 59.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)-4-pyridinyl]-2-oxoacetic acid;methyl 2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-6-methoxy-2-oxo-1-pyridinyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)-4-pyridinyl]-2-oxoacetic acid;methyl 2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-6-methoxy-2-oxo-1-pyridinyl]acetate?
The IUPAC name of 2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)-4-pyridinyl]-2-oxoacetic acid;methyl 2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-6-methoxy-2-oxo-1-pyridinyl]acetate (CID 130423123) is 2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)-4-pyridinyl]-2-oxoacetic acid;methyl 2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-6-methoxy-2-oxo-1-pyridinyl]acetate.
What is the SMILES notation for 2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)-4-pyridinyl]-2-oxoacetic acid;methyl 2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-6-methoxy-2-oxo-1-pyridinyl]acetate?
The canonical SMILES for 2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)-4-pyridinyl]-2-oxoacetic acid;methyl 2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-6-methoxy-2-oxo-1-pyridinyl]acetate is CC(C)(C)C(=O)n1nc(-c2c(C(=O)C(=O)O)ccn(CC(=O)c3ccccn3)c2=O)cc1NCc1ccc(Cl)s1.COC(=O)Cn1c(OC)ccc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3ccccc3C(F)(F)F)n2)c1=O.
What is the InChIKey of 2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)-4-pyridinyl]-2-oxoacetic acid;methyl 2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-6-methoxy-2-oxo-1-pyridinyl]acetate?
The InChIKey is QQFNNPMHIDYAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O6S.C25H20ClF3N4O5S/c1-27(2,3)26(39)33-21(30-13-15-7-8-20(28)40-15)12-18(31-33)22-16(23(35)25(37)38)9-11-32(24(22)36)14-19(34)17-6-4-5-10-29-17;1-37-21-10-8-16(23(35)32(21)13-22(34)38-2)18-11-20(30-12-14-7-9-19(26)39-14)33(31-18)24(36)15-5-3-4-6-17(15)25(27,28)29/h4-12,30H,13-14H2,1-3H3,(H,37,38);3-11,30H,12-13H2,1-2H3.
What are the key properties of 2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)-4-pyridinyl]-2-oxoacetic acid;methyl 2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-6-methoxy-2-oxo-1-pyridinyl]acetate?
2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)-4-pyridinyl]-2-oxoacetic acid;methyl 2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-6-methoxy-2-oxo-1-pyridinyl]acetate has a molecular weight of 1163.01 g/mol, XLogP of 9.20, 17 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)-4-pyridinyl]-2-oxoacetic acid;methyl 2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-6-methoxy-2-oxo-1-pyridinyl]acetate is sourced from PubChem (CID 130423123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).