4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid

C49H43F2N9O7S2 — CID 157420765

About 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid

4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid (PubChem CID 157420765) has the molecular formula C49H43F2N9O7S2 and a molecular weight of 972.07 g/mol. Its IUPAC name is 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid
• PubChem CID: 157420765
• Molecular Formula: C49H43F2N9O7S2
• Molecular Weight: 972.07 g/mol
• Exact Mass: 971.27
• IUPAC Name: 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid
• SMILES: Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)O)cc1C(=O)Nc1nccs1.Cc1n[nH]c(C)c1NC(=O)c1ccc(-c2cc(C(=O)NC3CC3)cc(F)c2C)c(C(=O)Nc2nccs2)c1
• InChI: InChI=1S/C27H25FN6O3S.C22H18FN3O4S/c1-13-20(11-17(12-22(13)28)25(36)30-18-5-6-18)19-7-4-16(24(35)31-23-14(2)33-34-15(23)3)10-21(19)26(37)32-27-29-8-9-38-27;1-11-16(9-13(10-18(11)23)19(27)25-14-3-4-14)15-5-2-12(21(29)30)8-17(15)20(28)26-22-24-6-7-31-22/h4,7-12,18H,5-6H2,1-3H3,(H,30,36)(H,31,35)(H,33,34)(H,29,32,37);2,5-10,14H,3-4H2,1H3,(H,25,27)(H,29,30)(H,24,26,28)
• InChIKey: BPJJNWMAYCESIG-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 237.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	972.07
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid?

The IUPAC name of 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid (CID 157420765) is 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid.

What is the SMILES notation for 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid?

The canonical SMILES for 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid is Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)O)cc1C(=O)Nc1nccs1.Cc1n[nH]c(C)c1NC(=O)c1ccc(-c2cc(C(=O)NC3CC3)cc(F)c2C)c(C(=O)Nc2nccs2)c1.

What is the InChIKey of 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid?

The InChIKey is BPJJNWMAYCESIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O3S.C22H18FN3O4S/c1-13-20(11-17(12-22(13)28)25(36)30-18-5-6-18)19-7-4-16(24(35)31-23-14(2)33-34-15(23)3)10-21(19)26(37)32-27-29-8-9-38-27;1-11-16(9-13(10-18(11)23)19(27)25-14-3-4-14)15-5-2-12(21(29)30)8-17(15)20(28)26-22-24-6-7-31-22/h4,7-12,18H,5-6H2,1-3H3,(H,30,36)(H,31,35)(H,33,34)(H,29,32,37);2,5-10,14H,3-4H2,1H3,(H,25,27)(H,29,30)(H,24,26,28).

What are the key properties of 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid?

4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid has a molecular weight of 972.07 g/mol, XLogP of 9.09, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid is sourced from PubChem (CID 157420765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).