3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-fluoro-6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzamide

C27H20ClFN6O3S — CID 118960022

IUPAC3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-fluoro-6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzamide
SMILESNC(=O)c1cccc(C(=O)n2nc(-c3ccc(=O)n(Cc4ccncc4)c3F)cc2NCc2ccc(Cl)s2)c1
InChIInChI=1S/C27H20ClFN6O3S/c28-22-6-4-19(39-22)14-32-23-13-21(33-35(23)27(38)18-3-1-2-17(12-18)26(30)37)20-5-7-24(36)34(25(20)29)15-16-8-10-31-11-9-16/h1-13,32H,14-15H2,(H2,30,37)
InChIKeyLCEPIBOXTCBSPF-UHFFFAOYSA-N
MW563.01 g/mol
LogP4.41
Rot. Bonds8

About 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-fluoro-6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzamide

3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-fluoro-6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzamide (PubChem CID 118960022) has the molecular formula C27H20ClFN6O3S and a molecular weight of 563.01 g/mol. Its IUPAC name is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-fluoro-6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzamide.

Molecular Properties

Compound Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-fluoro-6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzamide
PubChem CID118960022
Molecular FormulaC27H20ClFN6O3S
Molecular Weight563.01 g/mol
Exact Mass562.10
IUPAC Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-fluoro-6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzamide
SMILESNC(=O)c1cccc(C(=O)n2nc(-c3ccc(=O)n(Cc4ccncc4)c3F)cc2NCc2ccc(Cl)s2)c1
InChIInChI=1S/C27H20ClFN6O3S/c28-22-6-4-19(39-22)14-32-23-13-21(33-35(23)27(38)18-3-1-2-17(12-18)26(30)37)20-5-7-24(36)34(25(20)29)15-16-8-10-31-11-9-16/h1-13,32H,14-15H2,(H2,30,37)
InChIKeyLCEPIBOXTCBSPF-UHFFFAOYSA-N
XLogP4.41
TPSA124.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.01
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[3-hydroxy-2-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]-4-pyridinyl]pyrazole-1-carbonyl]benzamide
CID 137177594
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
6-[1-benzoyl-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-5-hydroxy-1-(thiophen-2-ylmethyl)pyridin-2-one
CID 137002534
4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-(dimethylamino)-6-oxo-1-phenacyl-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid
CID 118959275
3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-morpholin-4-yl-6-oxo-1-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]pyrazole-1-carbonyl]benzamide
CID 118959704
4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-hydroxy-6-oxo-1-(1,2-thiazol-3-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid
CID 137002546
5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-2-carbonyl)pyrazol-3-yl]-6-ethenyl-1-(1,2-oxazol-4-ylmethyl)pyridin-2-one
CID 118959321
1-benzyl-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]pyridin-2-one
CID 133081140
[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-(furan-3-yl)methanone
CID 133081358
3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-3-pyridin-4-yl-1-pyridinyl]-2-oxopropanoic acid
CID 130423042
5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-fluorobenzoyl)pyrazol-3-yl]-6-morpholin-4-yl-1-(2-oxo-2-thiophen-3-ylethyl)pyridin-2-one
CID 118959363
3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(thiophene-3-carbonyl)pyrazol-3-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one
CID 133081284

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-fluoro-6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzamide?
The IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-fluoro-6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzamide (CID 118960022) is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-fluoro-6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzamide.
What is the SMILES notation for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-fluoro-6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzamide?
The canonical SMILES for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-fluoro-6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzamide is NC(=O)c1cccc(C(=O)n2nc(-c3ccc(=O)n(Cc4ccncc4)c3F)cc2NCc2ccc(Cl)s2)c1.
What is the InChIKey of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-fluoro-6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzamide?
The InChIKey is LCEPIBOXTCBSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN6O3S/c28-22-6-4-19(39-22)14-32-23-13-21(33-35(23)27(38)18-3-1-2-17(12-18)26(30)37)20-5-7-24(36)34(25(20)29)15-16-8-10-31-11-9-16/h1-13,32H,14-15H2,(H2,30,37).
What are the key properties of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-fluoro-6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzamide?
3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-fluoro-6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzamide has a molecular weight of 563.01 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-fluoro-6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzamide is sourced from PubChem (CID 118960022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).