N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-6-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-2-carboxylic acid;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine

C57H49F18N9O4S6 — CID 161116351

IUPACN-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-6-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-2-carboxylic acid;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine
SMILESCCSC1=C(C(=O)O)SC2C=C(C(F)(F)F)C=CC12.CCSc1c(C(=O)N(C)c2cnc(C(F)(F)F)cc2N)sc2cc(C(F)(F)F)ccc12.CCSc1c(C(=O)Nc2cc(C(F)(F)F)ncc2NC)sc2cc(C(F)(F)F)ccc12.CNc1cnc(C(F)(F)F)cc1N
InChIInChI=1S/2C19H15F6N3OS2.C12H11F3O2S2.C7H8F3N3/c1-3-30-15-10-5-4-9(18(20,21)22)6-13(10)31-16(15)17(29)28(2)12-8-27-14(7-11(12)26)19(23,24)25;1-3-30-15-10-5-4-9(18(20,21)22)6-13(10)31-16(15)17(29)28-11-7-14(19(23,24)25)27-8-12(11)26-2;1-2-18-9-7-4-3-6(12(13,14)15)5-8(7)19-10(9)11(16)17;1-12-5-3-13-6(2-4(5)11)7(8,9)10/h4-8H,3H2,1-2H3,(H2,26,27);4-8,26H,3H2,1-2H3,(H,27,28,29);3-5,7-8H,2H2,1H3,(H,16,17);2-3,12H,1H3,(H2,11,13)
InChIKeyUKJFJDFPUWREIO-UHFFFAOYSA-N
MW1458.44 g/mol
LogP18.59
Rot. Bonds13

About N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-6-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-2-carboxylic acid;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine

N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-6-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-2-carboxylic acid;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine (PubChem CID 161116351) has the molecular formula C57H49F18N9O4S6 and a molecular weight of 1458.44 g/mol. Its IUPAC name is N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-6-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-2-carboxylic acid;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine.

Molecular Properties

Compound NameN-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-6-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-2-carboxylic acid;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine
PubChem CID161116351
Molecular FormulaC57H49F18N9O4S6
Molecular Weight1458.44 g/mol
Exact Mass1457.19
IUPAC NameN-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-6-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-2-carboxylic acid;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine
SMILESCCSC1=C(C(=O)O)SC2C=C(C(F)(F)F)C=CC12.CCSc1c(C(=O)N(C)c2cnc(C(F)(F)F)cc2N)sc2cc(C(F)(F)F)ccc12.CCSc1c(C(=O)Nc2cc(C(F)(F)F)ncc2NC)sc2cc(C(F)(F)F)ccc12.CNc1cnc(C(F)(F)F)cc1N
InChIInChI=1S/2C19H15F6N3OS2.C12H11F3O2S2.C7H8F3N3/c1-3-30-15-10-5-4-9(18(20,21)22)6-13(10)31-16(15)17(29)28(2)12-8-27-14(7-11(12)26)19(23,24)25;1-3-30-15-10-5-4-9(18(20,21)22)6-13(10)31-16(15)17(29)28-11-7-14(19(23,24)25)27-8-12(11)26-2;1-2-18-9-7-4-3-6(12(13,14)15)5-8(7)19-10(9)11(16)17;1-12-5-3-13-6(2-4(5)11)7(8,9)10/h4-8H,3H2,1-2H3,(H2,26,27);4-8,26H,3H2,1-2H3,(H,27,28,29);3-5,7-8H,2H2,1H3,(H,16,17);2-3,12H,1H3,(H2,11,13)
InChIKeyUKJFJDFPUWREIO-UHFFFAOYSA-N
XLogP18.59
TPSA201.48 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001458.44
LogP ≤ 518.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-6-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-2-carboxylic acid;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-6-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-2-carboxylic acid;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine?
The IUPAC name of N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-6-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-2-carboxylic acid;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine (CID 161116351) is N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-6-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-2-carboxylic acid;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine.
What is the SMILES notation for N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-6-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-2-carboxylic acid;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine?
The canonical SMILES for N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-6-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-2-carboxylic acid;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine is CCSC1=C(C(=O)O)SC2C=C(C(F)(F)F)C=CC12.CCSc1c(C(=O)N(C)c2cnc(C(F)(F)F)cc2N)sc2cc(C(F)(F)F)ccc12.CCSc1c(C(=O)Nc2cc(C(F)(F)F)ncc2NC)sc2cc(C(F)(F)F)ccc12.CNc1cnc(C(F)(F)F)cc1N.
What is the InChIKey of N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-6-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-2-carboxylic acid;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine?
The InChIKey is UKJFJDFPUWREIO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H15F6N3OS2.C12H11F3O2S2.C7H8F3N3/c1-3-30-15-10-5-4-9(18(20,21)22)6-13(10)31-16(15)17(29)28(2)12-8-27-14(7-11(12)26)19(23,24)25;1-3-30-15-10-5-4-9(18(20,21)22)6-13(10)31-16(15)17(29)28-11-7-14(19(23,24)25)27-8-12(11)26-2;1-2-18-9-7-4-3-6(12(13,14)15)5-8(7)19-10(9)11(16)17;1-12-5-3-13-6(2-4(5)11)7(8,9)10/h4-8H,3H2,1-2H3,(H2,26,27);4-8,26H,3H2,1-2H3,(H,27,28,29);3-5,7-8H,2H2,1H3,(H,16,17);2-3,12H,1H3,(H2,11,13).
What are the key properties of N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-6-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-2-carboxylic acid;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine?
N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-6-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-2-carboxylic acid;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine has a molecular weight of 1458.44 g/mol, XLogP of 18.59, 13 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-6-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-2-carboxylic acid;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine is sourced from PubChem (CID 161116351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).