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

C13H13ClF3N3O2 — CID 91127383

IUPAC1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-ethyl-4-methylpyrrole-2,5-diol
SMILESCCc1c(C)c(O)n(Nc2ccc(C(F)(F)F)c(Cl)n2)c1O
InChIInChI=1S/C13H13ClF3N3O2/c1-3-7-6(2)11(21)20(12(7)22)19-9-5-4-8(10(14)18-9)13(15,16)17/h4-5,21-22H,3H2,1-2H3,(H,18,19)
InChIKeyRVZDDBQYXRKBCB-UHFFFAOYSA-N
MW335.71 g/mol
LogP3.71
Rot. Bonds3

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

1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-ethyl-4-methylpyrrole-2,5-diol (PubChem CID 91127383) has the molecular formula C13H13ClF3N3O2 and a molecular weight of 335.71 g/mol. Its IUPAC name is 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-ethyl-4-methylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-ethyl-4-methylpyrrole-2,5-diol
PubChem CID91127383
Molecular FormulaC13H13ClF3N3O2
Molecular Weight335.71 g/mol
Exact Mass335.06
IUPAC Name1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-ethyl-4-methylpyrrole-2,5-diol
SMILESCCc1c(C)c(O)n(Nc2ccc(C(F)(F)F)c(Cl)n2)c1O
InChIInChI=1S/C13H13ClF3N3O2/c1-3-7-6(2)11(21)20(12(7)22)19-9-5-4-8(10(14)18-9)13(15,16)17/h4-5,21-22H,3H2,1-2H3,(H,18,19)
InChIKeyRVZDDBQYXRKBCB-UHFFFAOYSA-N
XLogP3.71
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.71
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-ethyl-4-methylpyrrole-2,5-diol?
The IUPAC name of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-ethyl-4-methylpyrrole-2,5-diol (CID 91127383) is 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-ethyl-4-methylpyrrole-2,5-diol.
What is the SMILES notation for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-ethyl-4-methylpyrrole-2,5-diol?
The canonical SMILES for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-ethyl-4-methylpyrrole-2,5-diol is CCc1c(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-ethyl-4-methylpyrrole-2,5-diol?
The InChIKey is RVZDDBQYXRKBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O2/c1-3-7-6(2)11(21)20(12(7)22)19-9-5-4-8(10(14)18-9)13(15,16)17/h4-5,21-22H,3H2,1-2H3,(H,18,19).
What are the key properties of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-ethyl-4-methylpyrrole-2,5-diol?
1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-ethyl-4-methylpyrrole-2,5-diol has a molecular weight of 335.71 g/mol, XLogP of 3.71, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-ethyl-4-methylpyrrole-2,5-diol is sourced from PubChem (CID 91127383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).