1-[5-(3-methyliodanuidyltriazolo[4,5-b]pyridin-6-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol

C17H13F3IN6O2S- — CID 172582755

IUPAC1-[5-(3-methyliodanuidyltriazolo[4,5-b]pyridin-6-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol
SMILESC[I-]n1nnc2cc(-c3ccc4nc(C5(O)CC(OC(F)(F)F)C5)sc4n3)cnc21
InChIInChI=1S/C17H13F3IN6O2S/c1-21-27-13-12(25-26-27)4-8(7-22-13)10-2-3-11-14(23-10)30-15(24-11)16(28)5-9(6-16)29-17(18,19)20/h2-4,7,9,28H,5-6H2,1H3/q-1
InChIKeySYCVQSNOLCSGHH-UHFFFAOYSA-N
MW549.30 g/mol
LogP-0.13
Rot. Bonds4

About 1-[5-(3-methyliodanuidyltriazolo[4,5-b]pyridin-6-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol

1-[5-(3-methyliodanuidyltriazolo[4,5-b]pyridin-6-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol (PubChem CID 172582755) has the molecular formula C17H13F3IN6O2S- and a molecular weight of 549.30 g/mol. Its IUPAC name is 1-[5-(3-methyliodanuidyltriazolo[4,5-b]pyridin-6-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol.

Molecular Properties

Compound Name1-[5-(3-methyliodanuidyltriazolo[4,5-b]pyridin-6-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol
PubChem CID172582755
Molecular FormulaC17H13F3IN6O2S-
Molecular Weight549.30 g/mol
Exact Mass548.98
IUPAC Name1-[5-(3-methyliodanuidyltriazolo[4,5-b]pyridin-6-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol
SMILESC[I-]n1nnc2cc(-c3ccc4nc(C5(O)CC(OC(F)(F)F)C5)sc4n3)cnc21
InChIInChI=1S/C17H13F3IN6O2S/c1-21-27-13-12(25-26-27)4-8(7-22-13)10-2-3-11-14(23-10)30-15(24-11)16(28)5-9(6-16)29-17(18,19)20/h2-4,7,9,28H,5-6H2,1H3/q-1
InChIKeySYCVQSNOLCSGHH-UHFFFAOYSA-N
XLogP-0.13
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.30
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methyliodanuidyltriazolo[4,5-b]pyridin-6-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol?
The IUPAC name of 1-[5-(3-methyliodanuidyltriazolo[4,5-b]pyridin-6-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol (CID 172582755) is 1-[5-(3-methyliodanuidyltriazolo[4,5-b]pyridin-6-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol.
What is the SMILES notation for 1-[5-(3-methyliodanuidyltriazolo[4,5-b]pyridin-6-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol?
The canonical SMILES for 1-[5-(3-methyliodanuidyltriazolo[4,5-b]pyridin-6-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol is C[I-]n1nnc2cc(-c3ccc4nc(C5(O)CC(OC(F)(F)F)C5)sc4n3)cnc21.
What is the InChIKey of 1-[5-(3-methyliodanuidyltriazolo[4,5-b]pyridin-6-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol?
The InChIKey is SYCVQSNOLCSGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3IN6O2S/c1-21-27-13-12(25-26-27)4-8(7-22-13)10-2-3-11-14(23-10)30-15(24-11)16(28)5-9(6-16)29-17(18,19)20/h2-4,7,9,28H,5-6H2,1H3/q-1.
What are the key properties of 1-[5-(3-methyliodanuidyltriazolo[4,5-b]pyridin-6-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol?
1-[5-(3-methyliodanuidyltriazolo[4,5-b]pyridin-6-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol has a molecular weight of 549.30 g/mol, XLogP of -0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methyliodanuidyltriazolo[4,5-b]pyridin-6-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol is sourced from PubChem (CID 172582755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).