2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;2-isocyano-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine

C25H16ClF6N5O2 — CID 158847572

IUPAC2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;2-isocyano-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine
SMILESCOc1cnc(Cl)cc1-c1ccc(C(F)(F)F)nc1.[C-]#[N+]c1cc(-c2ccc(C(F)(F)F)nc2)c(OC)cn1
InChIInChI=1S/C13H8F3N3O.C12H8ClF3N2O/c1-17-12-5-9(10(20-2)7-19-12)8-3-4-11(18-6-8)13(14,15)16;1-19-9-6-18-11(13)4-8(9)7-2-3-10(17-5-7)12(14,15)16/h3-7H,2H3;2-6H,1H3
InChIKeyIZALAFDCMYYSQC-UHFFFAOYSA-N
MW567.88 g/mol
LogP7.55
Rot. Bonds4

About 2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;2-isocyano-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine

2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;2-isocyano-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine (PubChem CID 158847572) has the molecular formula C25H16ClF6N5O2 and a molecular weight of 567.88 g/mol. Its IUPAC name is 2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;2-isocyano-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine.

Molecular Properties

Compound Name2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;2-isocyano-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine
PubChem CID158847572
Molecular FormulaC25H16ClF6N5O2
Molecular Weight567.88 g/mol
Exact Mass567.09
IUPAC Name2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;2-isocyano-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine
SMILESCOc1cnc(Cl)cc1-c1ccc(C(F)(F)F)nc1.[C-]#[N+]c1cc(-c2ccc(C(F)(F)F)nc2)c(OC)cn1
InChIInChI=1S/C13H8F3N3O.C12H8ClF3N2O/c1-17-12-5-9(10(20-2)7-19-12)8-3-4-11(18-6-8)13(14,15)16;1-19-9-6-18-11(13)4-8(9)7-2-3-10(17-5-7)12(14,15)16/h3-7H,2H3;2-6H,1H3
InChIKeyIZALAFDCMYYSQC-UHFFFAOYSA-N
XLogP7.55
TPSA74.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.88
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;2-isocyano-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine?
The IUPAC name of 2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;2-isocyano-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine (CID 158847572) is 2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;2-isocyano-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine.
What is the SMILES notation for 2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;2-isocyano-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine?
The canonical SMILES for 2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;2-isocyano-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine is COc1cnc(Cl)cc1-c1ccc(C(F)(F)F)nc1.[C-]#[N+]c1cc(-c2ccc(C(F)(F)F)nc2)c(OC)cn1.
What is the InChIKey of 2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;2-isocyano-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine?
The InChIKey is IZALAFDCMYYSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O.C12H8ClF3N2O/c1-17-12-5-9(10(20-2)7-19-12)8-3-4-11(18-6-8)13(14,15)16;1-19-9-6-18-11(13)4-8(9)7-2-3-10(17-5-7)12(14,15)16/h3-7H,2H3;2-6H,1H3.
What are the key properties of 2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;2-isocyano-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine?
2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;2-isocyano-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine has a molecular weight of 567.88 g/mol, XLogP of 7.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;2-isocyano-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine is sourced from PubChem (CID 158847572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).