1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methyl-4-[2-(2-methylpropoxy)ethyl]pyrrole-2,5-diol

C17H21ClF3N3O3 — CID 91046918

IUPAC1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methyl-4-[2-(2-methylpropoxy)ethyl]pyrrole-2,5-diol
SMILESCc1c(CCOCC(C)C)c(O)n(Nc2ccc(C(F)(F)F)c(Cl)n2)c1O
InChIInChI=1S/C17H21ClF3N3O3/c1-9(2)8-27-7-6-11-10(3)15(25)24(16(11)26)23-13-5-4-12(14(18)22-13)17(19,20)21/h4-5,9,25-26H,6-8H2,1-3H3,(H,22,23)
InChIKeyWODWMNXHDYSMRS-UHFFFAOYSA-N
MW407.82 g/mol
LogP4.37
Rot. Bonds7

About 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methyl-4-[2-(2-methylpropoxy)ethyl]pyrrole-2,5-diol

1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methyl-4-[2-(2-methylpropoxy)ethyl]pyrrole-2,5-diol (PubChem CID 91046918) has the molecular formula C17H21ClF3N3O3 and a molecular weight of 407.82 g/mol. Its IUPAC name is 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methyl-4-[2-(2-methylpropoxy)ethyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methyl-4-[2-(2-methylpropoxy)ethyl]pyrrole-2,5-diol
PubChem CID91046918
Molecular FormulaC17H21ClF3N3O3
Molecular Weight407.82 g/mol
Exact Mass407.12
IUPAC Name1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methyl-4-[2-(2-methylpropoxy)ethyl]pyrrole-2,5-diol
SMILESCc1c(CCOCC(C)C)c(O)n(Nc2ccc(C(F)(F)F)c(Cl)n2)c1O
InChIInChI=1S/C17H21ClF3N3O3/c1-9(2)8-27-7-6-11-10(3)15(25)24(16(11)26)23-13-5-4-12(14(18)22-13)17(19,20)21/h4-5,9,25-26H,6-8H2,1-3H3,(H,22,23)
InChIKeyWODWMNXHDYSMRS-UHFFFAOYSA-N
XLogP4.37
TPSA79.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.82
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methyl-4-[2-(2-methylpropoxy)ethyl]pyrrole-2,5-diol?
The IUPAC name of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methyl-4-[2-(2-methylpropoxy)ethyl]pyrrole-2,5-diol (CID 91046918) is 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methyl-4-[2-(2-methylpropoxy)ethyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methyl-4-[2-(2-methylpropoxy)ethyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methyl-4-[2-(2-methylpropoxy)ethyl]pyrrole-2,5-diol is Cc1c(CCOCC(C)C)c(O)n(Nc2ccc(C(F)(F)F)c(Cl)n2)c1O.
What is the InChIKey of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methyl-4-[2-(2-methylpropoxy)ethyl]pyrrole-2,5-diol?
The InChIKey is WODWMNXHDYSMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF3N3O3/c1-9(2)8-27-7-6-11-10(3)15(25)24(16(11)26)23-13-5-4-12(14(18)22-13)17(19,20)21/h4-5,9,25-26H,6-8H2,1-3H3,(H,22,23).
What are the key properties of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methyl-4-[2-(2-methylpropoxy)ethyl]pyrrole-2,5-diol?
1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methyl-4-[2-(2-methylpropoxy)ethyl]pyrrole-2,5-diol has a molecular weight of 407.82 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methyl-4-[2-(2-methylpropoxy)ethyl]pyrrole-2,5-diol is sourced from PubChem (CID 91046918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).