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

C12H11ClF3N3O2 — CID 91079762

IUPAC1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dimethylpyrrole-2,5-diol
SMILESCc1c(C)c(O)n(Nc2cc(C(F)(F)F)cc(Cl)n2)c1O
InChIInChI=1S/C12H11ClF3N3O2/c1-5-6(2)11(21)19(10(5)20)18-9-4-7(12(14,15)16)3-8(13)17-9/h3-4,20-21H,1-2H3,(H,17,18)
InChIKeyCTAMSJFIYNAHGM-UHFFFAOYSA-N
MW321.69 g/mol
LogP3.46
Rot. Bonds2

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

1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dimethylpyrrole-2,5-diol (PubChem CID 91079762) has the molecular formula C12H11ClF3N3O2 and a molecular weight of 321.69 g/mol. Its IUPAC name is 1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dimethylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dimethylpyrrole-2,5-diol
PubChem CID91079762
Molecular FormulaC12H11ClF3N3O2
Molecular Weight321.69 g/mol
Exact Mass321.05
IUPAC Name1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dimethylpyrrole-2,5-diol
SMILESCc1c(C)c(O)n(Nc2cc(C(F)(F)F)cc(Cl)n2)c1O
InChIInChI=1S/C12H11ClF3N3O2/c1-5-6(2)11(21)19(10(5)20)18-9-4-7(12(14,15)16)3-8(13)17-9/h3-4,20-21H,1-2H3,(H,17,18)
InChIKeyCTAMSJFIYNAHGM-UHFFFAOYSA-N
XLogP3.46
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.69
LogP ≤ 53.46
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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Related Compounds

6-chloro-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(trifluoromethyl)pyridin-2-amine
CID 106421504
6-chloro-N-(2,6-dimethylpiperidin-1-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 102716115
6-chloro-N-[2-(2-methylphenyl)ethyl]-4-(trifluoromethyl)pyridin-2-amine
CID 102716041
6-chloro-N-(2-methylbutan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 102715359
6-chloro-N-(3,4-dimethylphenyl)-4-(trifluoromethyl)pyridin-2-amine
CID 102715335
methyl (2S)-2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]propanoate
CID 97136425
2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]acetic acid
CID 71628764
sodium;[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfamic acid;hydride
CID 174221344
6-chloro-N-(2-methylcyclopropyl)-4-(trifluoromethyl)pyridin-2-amine
CID 102715826
6-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)pyridin-2-amine
CID 102716067
6-chloro-N-(3-methylbutyl)-4-(trifluoromethyl)pyridin-2-amine
CID 102715447
6-chloro-N-pentan-2-yl-4-(trifluoromethyl)pyridin-2-amine
CID 102715439

Frequently Asked Questions

What is the IUPAC name of 1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dimethylpyrrole-2,5-diol?
The IUPAC name of 1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dimethylpyrrole-2,5-diol (CID 91079762) is 1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dimethylpyrrole-2,5-diol.
What is the SMILES notation for 1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dimethylpyrrole-2,5-diol?
The canonical SMILES for 1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dimethylpyrrole-2,5-diol is Cc1c(C)c(O)n(Nc2cc(C(F)(F)F)cc(Cl)n2)c1O.
What is the InChIKey of 1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dimethylpyrrole-2,5-diol?
The InChIKey is CTAMSJFIYNAHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N3O2/c1-5-6(2)11(21)19(10(5)20)18-9-4-7(12(14,15)16)3-8(13)17-9/h3-4,20-21H,1-2H3,(H,17,18).
What are the key properties of 1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dimethylpyrrole-2,5-diol?
1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dimethylpyrrole-2,5-diol has a molecular weight of 321.69 g/mol, XLogP of 3.46, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dimethylpyrrole-2,5-diol is sourced from PubChem (CID 91079762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).