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

C17H21ClF3N3O3 — CID 91414499

IUPAC1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3-hydroxyhexyl)-4-methylpyrrole-2,5-diol
SMILESCCCC(O)CCc1c(C)c(O)n(Nc2ccc(C(F)(F)F)c(Cl)n2)c1O
InChIInChI=1S/C17H21ClF3N3O3/c1-3-4-10(25)5-6-11-9(2)15(26)24(16(11)27)23-13-8-7-12(14(18)22-13)17(19,20)21/h7-8,10,25-27H,3-6H2,1-2H3,(H,22,23)
InChIKeyVYXUANBSQPOVJT-UHFFFAOYSA-N
MW407.82 g/mol
LogP4.24
Rot. Bonds7

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

1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3-hydroxyhexyl)-4-methylpyrrole-2,5-diol (PubChem CID 91414499) 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-(3-hydroxyhexyl)-4-methylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3-hydroxyhexyl)-4-methylpyrrole-2,5-diol
PubChem CID91414499
Molecular FormulaC17H21ClF3N3O3
Molecular Weight407.82 g/mol
Exact Mass407.12
IUPAC Name1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3-hydroxyhexyl)-4-methylpyrrole-2,5-diol
SMILESCCCC(O)CCc1c(C)c(O)n(Nc2ccc(C(F)(F)F)c(Cl)n2)c1O
InChIInChI=1S/C17H21ClF3N3O3/c1-3-4-10(25)5-6-11-9(2)15(26)24(16(11)27)23-13-8-7-12(14(18)22-13)17(19,20)21/h7-8,10,25-27H,3-6H2,1-2H3,(H,22,23)
InChIKeyVYXUANBSQPOVJT-UHFFFAOYSA-N
XLogP4.24
TPSA90.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.82
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(3-hydroxyhexyl)-4-methylpyrrole-2,5-diol?
The IUPAC name of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3-hydroxyhexyl)-4-methylpyrrole-2,5-diol (CID 91414499) is 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3-hydroxyhexyl)-4-methylpyrrole-2,5-diol.
What is the SMILES notation for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3-hydroxyhexyl)-4-methylpyrrole-2,5-diol?
The canonical SMILES for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3-hydroxyhexyl)-4-methylpyrrole-2,5-diol is CCCC(O)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-(3-hydroxyhexyl)-4-methylpyrrole-2,5-diol?
The InChIKey is VYXUANBSQPOVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF3N3O3/c1-3-4-10(25)5-6-11-9(2)15(26)24(16(11)27)23-13-8-7-12(14(18)22-13)17(19,20)21/h7-8,10,25-27H,3-6H2,1-2H3,(H,22,23).
What are the key properties of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3-hydroxyhexyl)-4-methylpyrrole-2,5-diol?
1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3-hydroxyhexyl)-4-methylpyrrole-2,5-diol has a molecular weight of 407.82 g/mol, XLogP of 4.24, 7 rotatable bonds, 4 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-(3-hydroxyhexyl)-4-methylpyrrole-2,5-diol is sourced from PubChem (CID 91414499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).