5-(3-carbamoyl-5-fluorophenyl)-N-[5-(2-cyclopropylacetyl)-2-methylphenyl]thiophene-2-carboxamide;N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-(3-fluoro-5-isocyanophenyl)thiophene-2-carboxamide;N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-indazole-6-carboxamide;ethyl 6-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]indole-1-carboxylate

C90H81F2N11O11S2 — CID 123397565

IUPAC5-(3-carbamoyl-5-fluorophenyl)-N-[5-(2-cyclopropylacetyl)-2-methylphenyl]thiophene-2-carboxamide;N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-(3-fluoro-5-isocyanophenyl)thiophene-2-carboxamide;N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-indazole-6-carboxamide;ethyl 6-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]indole-1-carboxylate
SMILESCCOC(=O)n1ccc2ccc(C(=O)Nc3cc(C(=O)NC4CC4)ccc3C)cc21.Cc1ccc(C(=O)CC2CC2)cc1NC(=O)c1ccc(-c2cc(F)cc(C(N)=O)c2)s1.Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc2cn[nH]c2c1.[C-]#[N+]c1cc(F)cc(-c2ccc(C(=O)Nc3cc(C(=O)CC4CC4)ccc3C)s2)c1
InChIInChI=1S/C24H21FN2O3S.C24H19FN2O2S.C23H23N3O4.C19H18N4O2/c1-13-2-5-15(20(28)8-14-3-4-14)12-19(13)27-24(30)22-7-6-21(31-22)16-9-17(23(26)29)11-18(25)10-16;1-14-3-6-16(21(28)9-15-4-5-15)12-20(14)27-24(29)23-8-7-22(30-23)17-10-18(25)13-19(11-17)26-2;1-3-30-23(29)26-11-10-15-6-7-17(13-20(15)26)22(28)25-19-12-16(5-4-14(19)2)21(27)24-18-8-9-18;1-11-2-3-12(18(24)21-15-6-7-15)8-16(11)22-19(25)13-4-5-14-10-20-23-17(14)9-13/h2,5-7,9-12,14H,3-4,8H2,1H3,(H2,26,29)(H,27,30);3,6-8,10-13,15H,4-5,9H2,1H3,(H,27,29);4-7,10-13,18H,3,8-9H2,1-2H3,(H,24,27)(H,25,28);2-5,8-10,15H,6-7H2,1H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyDVXMTPONGDAHGC-UHFFFAOYSA-N
MW1594.83 g/mol
LogP18.96
Rot. Bonds22

About 5-(3-carbamoyl-5-fluorophenyl)-N-[5-(2-cyclopropylacetyl)-2-methylphenyl]thiophene-2-carboxamide;N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-(3-fluoro-5-isocyanophenyl)thiophene-2-carboxamide;N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-indazole-6-carboxamide;ethyl 6-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]indole-1-carboxylate

5-(3-carbamoyl-5-fluorophenyl)-N-[5-(2-cyclopropylacetyl)-2-methylphenyl]thiophene-2-carboxamide;N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-(3-fluoro-5-isocyanophenyl)thiophene-2-carboxamide;N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-indazole-6-carboxamide;ethyl 6-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]indole-1-carboxylate (PubChem CID 123397565) has the molecular formula C90H81F2N11O11S2 and a molecular weight of 1594.83 g/mol. Its IUPAC name is 5-(3-carbamoyl-5-fluorophenyl)-N-[5-(2-cyclopropylacetyl)-2-methylphenyl]thiophene-2-carboxamide;N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-(3-fluoro-5-isocyanophenyl)thiophene-2-carboxamide;N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-indazole-6-carboxamide;ethyl 6-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]indole-1-carboxylate.

Molecular Properties

Compound Name5-(3-carbamoyl-5-fluorophenyl)-N-[5-(2-cyclopropylacetyl)-2-methylphenyl]thiophene-2-carboxamide;N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-(3-fluoro-5-isocyanophenyl)thiophene-2-carboxamide;N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-indazole-6-carboxamide;ethyl 6-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]indole-1-carboxylate
PubChem CID123397565
Molecular FormulaC90H81F2N11O11S2
Molecular Weight1594.83 g/mol
Exact Mass1593.55
IUPAC Name5-(3-carbamoyl-5-fluorophenyl)-N-[5-(2-cyclopropylacetyl)-2-methylphenyl]thiophene-2-carboxamide;N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-(3-fluoro-5-isocyanophenyl)thiophene-2-carboxamide;N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-indazole-6-carboxamide;ethyl 6-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]indole-1-carboxylate
SMILESCCOC(=O)n1ccc2ccc(C(=O)Nc3cc(C(=O)NC4CC4)ccc3C)cc21.Cc1ccc(C(=O)CC2CC2)cc1NC(=O)c1ccc(-c2cc(F)cc(C(N)=O)c2)s1.Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc2cn[nH]c2c1.[C-]#[N+]c1cc(F)cc(-c2ccc(C(=O)Nc3cc(C(=O)CC4CC4)ccc3C)s2)c1
InChIInChI=1S/C24H21FN2O3S.C24H19FN2O2S.C23H23N3O4.C19H18N4O2/c1-13-2-5-15(20(28)8-14-3-4-14)12-19(13)27-24(30)22-7-6-21(31-22)16-9-17(23(26)29)11-18(25)10-16;1-14-3-6-16(21(28)9-15-4-5-15)12-20(14)27-24(29)23-8-7-22(30-23)17-10-18(25)13-19(11-17)26-2;1-3-30-23(29)26-11-10-15-6-7-17(13-20(15)26)22(28)25-19-12-16(5-4-14(19)2)21(27)24-18-8-9-18;1-11-2-3-12(18(24)21-15-6-7-15)8-16(11)22-19(25)13-4-5-14-10-20-23-17(14)9-13/h2,5-7,9-12,14H,3-4,8H2,1H3,(H2,26,29)(H,27,30);3,6-8,10-13,15H,4-5,9H2,1H3,(H,27,29);4-7,10-13,18H,3,8-9H2,1-2H3,(H,24,27)(H,25,28);2-5,8-10,15H,6-7H2,1H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyDVXMTPONGDAHGC-UHFFFAOYSA-N
XLogP18.96
TPSA316.10 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001594.83
LogP ≤ 518.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 5-(3-carbamoyl-5-fluorophenyl)-N-[5-(2-cyclopropylacetyl)-2-methylphenyl]thiophene-2-carboxamide;N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-(3-fluoro-5-isocyanophenyl)thiophene-2-carboxamide;N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-indazole-6-carboxamide;ethyl 6-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]indole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-carbamoyl-5-fluorophenyl)-N-[5-(2-cyclopropylacetyl)-2-methylphenyl]thiophene-2-carboxamide;N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-(3-fluoro-5-isocyanophenyl)thiophene-2-carboxamide;N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-indazole-6-carboxamide;ethyl 6-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]indole-1-carboxylate?
The IUPAC name of 5-(3-carbamoyl-5-fluorophenyl)-N-[5-(2-cyclopropylacetyl)-2-methylphenyl]thiophene-2-carboxamide;N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-(3-fluoro-5-isocyanophenyl)thiophene-2-carboxamide;N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-indazole-6-carboxamide;ethyl 6-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]indole-1-carboxylate (CID 123397565) is 5-(3-carbamoyl-5-fluorophenyl)-N-[5-(2-cyclopropylacetyl)-2-methylphenyl]thiophene-2-carboxamide;N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-(3-fluoro-5-isocyanophenyl)thiophene-2-carboxamide;N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-indazole-6-carboxamide;ethyl 6-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]indole-1-carboxylate.
What is the SMILES notation for 5-(3-carbamoyl-5-fluorophenyl)-N-[5-(2-cyclopropylacetyl)-2-methylphenyl]thiophene-2-carboxamide;N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-(3-fluoro-5-isocyanophenyl)thiophene-2-carboxamide;N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-indazole-6-carboxamide;ethyl 6-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]indole-1-carboxylate?
The canonical SMILES for 5-(3-carbamoyl-5-fluorophenyl)-N-[5-(2-cyclopropylacetyl)-2-methylphenyl]thiophene-2-carboxamide;N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-(3-fluoro-5-isocyanophenyl)thiophene-2-carboxamide;N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-indazole-6-carboxamide;ethyl 6-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]indole-1-carboxylate is CCOC(=O)n1ccc2ccc(C(=O)Nc3cc(C(=O)NC4CC4)ccc3C)cc21.Cc1ccc(C(=O)CC2CC2)cc1NC(=O)c1ccc(-c2cc(F)cc(C(N)=O)c2)s1.Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc2cn[nH]c2c1.[C-]#[N+]c1cc(F)cc(-c2ccc(C(=O)Nc3cc(C(=O)CC4CC4)ccc3C)s2)c1.
What is the InChIKey of 5-(3-carbamoyl-5-fluorophenyl)-N-[5-(2-cyclopropylacetyl)-2-methylphenyl]thiophene-2-carboxamide;N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-(3-fluoro-5-isocyanophenyl)thiophene-2-carboxamide;N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-indazole-6-carboxamide;ethyl 6-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]indole-1-carboxylate?
The InChIKey is DVXMTPONGDAHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3S.C24H19FN2O2S.C23H23N3O4.C19H18N4O2/c1-13-2-5-15(20(28)8-14-3-4-14)12-19(13)27-24(30)22-7-6-21(31-22)16-9-17(23(26)29)11-18(25)10-16;1-14-3-6-16(21(28)9-15-4-5-15)12-20(14)27-24(29)23-8-7-22(30-23)17-10-18(25)13-19(11-17)26-2;1-3-30-23(29)26-11-10-15-6-7-17(13-20(15)26)22(28)25-19-12-16(5-4-14(19)2)21(27)24-18-8-9-18;1-11-2-3-12(18(24)21-15-6-7-15)8-16(11)22-19(25)13-4-5-14-10-20-23-17(14)9-13/h2,5-7,9-12,14H,3-4,8H2,1H3,(H2,26,29)(H,27,30);3,6-8,10-13,15H,4-5,9H2,1H3,(H,27,29);4-7,10-13,18H,3,8-9H2,1-2H3,(H,24,27)(H,25,28);2-5,8-10,15H,6-7H2,1H3,(H,20,23)(H,21,24)(H,22,25).
What are the key properties of 5-(3-carbamoyl-5-fluorophenyl)-N-[5-(2-cyclopropylacetyl)-2-methylphenyl]thiophene-2-carboxamide;N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-(3-fluoro-5-isocyanophenyl)thiophene-2-carboxamide;N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-indazole-6-carboxamide;ethyl 6-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]indole-1-carboxylate?
5-(3-carbamoyl-5-fluorophenyl)-N-[5-(2-cyclopropylacetyl)-2-methylphenyl]thiophene-2-carboxamide;N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-(3-fluoro-5-isocyanophenyl)thiophene-2-carboxamide;N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-indazole-6-carboxamide;ethyl 6-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]indole-1-carboxylate has a molecular weight of 1594.83 g/mol, XLogP of 18.96, 22 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-carbamoyl-5-fluorophenyl)-N-[5-(2-cyclopropylacetyl)-2-methylphenyl]thiophene-2-carboxamide;N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-(3-fluoro-5-isocyanophenyl)thiophene-2-carboxamide;N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-indazole-6-carboxamide;ethyl 6-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]indole-1-carboxylate is sourced from PubChem (CID 123397565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).