2-O-tert-butyl 4-O-methyl 3-ethyl-5-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)

C27H31F6N5O8 — CID 173240150

IUPAC2-O-tert-butyl 4-O-methyl 3-ethyl-5-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCCc1c(C(=O)OC(C)(C)C)[nH]c(CNc2ccc(-c3n[nH]c(C)n3)cc2)c1C(=O)OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29N5O4.2C2HF3O2/c1-7-16-18(21(29)31-6)17(26-19(16)22(30)32-23(3,4)5)12-24-15-10-8-14(9-11-15)20-25-13(2)27-28-20;2*3-2(4,5)1(6)7/h8-11,24,26H,7,12H2,1-6H3,(H,25,27,28);2*(H,6,7)
InChIKeyVQFPKUZLUMJWQL-UHFFFAOYSA-N
MW667.56 g/mol
LogP5.29
Rot. Bonds7

About 2-O-tert-butyl 4-O-methyl 3-ethyl-5-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)

2-O-tert-butyl 4-O-methyl 3-ethyl-5-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 173240150) has the molecular formula C27H31F6N5O8 and a molecular weight of 667.56 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-methyl 3-ethyl-5-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-O-tert-butyl 4-O-methyl 3-ethyl-5-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)
PubChem CID173240150
Molecular FormulaC27H31F6N5O8
Molecular Weight667.56 g/mol
Exact Mass667.21
IUPAC Name2-O-tert-butyl 4-O-methyl 3-ethyl-5-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCCc1c(C(=O)OC(C)(C)C)[nH]c(CNc2ccc(-c3n[nH]c(C)n3)cc2)c1C(=O)OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29N5O4.2C2HF3O2/c1-7-16-18(21(29)31-6)17(26-19(16)22(30)32-23(3,4)5)12-24-15-10-8-14(9-11-15)20-25-13(2)27-28-20;2*3-2(4,5)1(6)7/h8-11,24,26H,7,12H2,1-6H3,(H,25,27,28);2*(H,6,7)
InChIKeyVQFPKUZLUMJWQL-UHFFFAOYSA-N
XLogP5.29
TPSA196.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.56
LogP ≤ 55.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-O-tert-butyl 4-O-methyl 3-ethyl-5-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-methyl 3-ethyl-5-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-O-tert-butyl 4-O-methyl 3-ethyl-5-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid) (CID 173240150) is 2-O-tert-butyl 4-O-methyl 3-ethyl-5-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-O-tert-butyl 4-O-methyl 3-ethyl-5-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-O-tert-butyl 4-O-methyl 3-ethyl-5-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid) is CCc1c(C(=O)OC(C)(C)C)[nH]c(CNc2ccc(-c3n[nH]c(C)n3)cc2)c1C(=O)OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-O-tert-butyl 4-O-methyl 3-ethyl-5-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VQFPKUZLUMJWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4.2C2HF3O2/c1-7-16-18(21(29)31-6)17(26-19(16)22(30)32-23(3,4)5)12-24-15-10-8-14(9-11-15)20-25-13(2)27-28-20;2*3-2(4,5)1(6)7/h8-11,24,26H,7,12H2,1-6H3,(H,25,27,28);2*(H,6,7).
What are the key properties of 2-O-tert-butyl 4-O-methyl 3-ethyl-5-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)?
2-O-tert-butyl 4-O-methyl 3-ethyl-5-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 667.56 g/mol, XLogP of 5.29, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-methyl 3-ethyl-5-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173240150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).