4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-methyl-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

C45H39F2N7O7S2 — CID 159738672

IUPAC4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-methyl-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
SMILESCNC(=O)c1ccc(-c2cc(C(=O)NC3CC3)cc(F)c2C)c(C(=O)Nc2nccs2)c1.Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)O)cc1C(=O)Nc1nccs1
InChIInChI=1S/C23H21FN4O3S.C22H18FN3O4S/c1-12-17(10-14(11-19(12)24)21(30)27-15-4-5-15)16-6-3-13(20(29)25-2)9-18(16)22(31)28-23-26-7-8-32-23;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/h3,6-11,15H,4-5H2,1-2H3,(H,25,29)(H,27,30)(H,26,28,31);2,5-10,14H,3-4H2,1H3,(H,25,27)(H,29,30)(H,24,26,28)
InChIKeyNCDWPHLEMQODHR-UHFFFAOYSA-N
MW891.98 g/mol
LogP7.86
Rot. Bonds12

About 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-methyl-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-methyl-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 159738672) has the molecular formula C45H39F2N7O7S2 and a molecular weight of 891.98 g/mol. Its IUPAC name is 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-methyl-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 Name4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-methyl-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 CID159738672
Molecular FormulaC45H39F2N7O7S2
Molecular Weight891.98 g/mol
Exact Mass891.23
IUPAC Name4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-methyl-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
SMILESCNC(=O)c1ccc(-c2cc(C(=O)NC3CC3)cc(F)c2C)c(C(=O)Nc2nccs2)c1.Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)O)cc1C(=O)Nc1nccs1
InChIInChI=1S/C23H21FN4O3S.C22H18FN3O4S/c1-12-17(10-14(11-19(12)24)21(30)27-15-4-5-15)16-6-3-13(20(29)25-2)9-18(16)22(31)28-23-26-7-8-32-23;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/h3,6-11,15H,4-5H2,1-2H3,(H,25,29)(H,27,30)(H,26,28,31);2,5-10,14H,3-4H2,1H3,(H,25,27)(H,29,30)(H,24,26,28)
InChIKeyNCDWPHLEMQODHR-UHFFFAOYSA-N
XLogP7.86
TPSA208.58 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.98
LogP ≤ 57.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-methyl-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 with MolForge

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Related Compounds

4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
CID 143308745
2-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
CID 159660961
4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[(2S)-3,3-dimethylbutan-2-yl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
CID 12002356
4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-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 159163853
4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
CID 12002441
1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
CID 12002299
4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-N-(3,4-difluorophenyl)-1-N-(2,2-dimethylpropyl)benzene-1,3-dicarboxamide
CID 12002103
3-amino-5-fluoro-4-methyl-N-(1,3-thiazol-2-yl)benzamide
CID 60861340
4-[2-[2-[[5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoyl]amino]-1,3-thiazol-5-yl]ethyl]-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluorobenzoic acid
CID 143308754
4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylbenzoic acid
CID 91397175
4-(5-carbamoyl-3-fluoro-2-methylphenyl)-3-N-cyclopropyl-1-N-(2,2-dimethylpropyl)benzene-1,3-dicarboxamide
CID 69229769
4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]benzene-1,3-dicarboxamide
CID 143308785

Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-methyl-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-methyl-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 159738672) is 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-methyl-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-methyl-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-methyl-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 CNC(=O)c1ccc(-c2cc(C(=O)NC3CC3)cc(F)c2C)c(C(=O)Nc2nccs2)c1.Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)O)cc1C(=O)Nc1nccs1.
What is the InChIKey of 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-methyl-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 NCDWPHLEMQODHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3S.C22H18FN3O4S/c1-12-17(10-14(11-19(12)24)21(30)27-15-4-5-15)16-6-3-13(20(29)25-2)9-18(16)22(31)28-23-26-7-8-32-23;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/h3,6-11,15H,4-5H2,1-2H3,(H,25,29)(H,27,30)(H,26,28,31);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-methyl-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-methyl-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 891.98 g/mol, XLogP of 7.86, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-methyl-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 159738672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).