1-[5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[3,2-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol

C19H17F3N4O2S — CID 172582745

IUPAC1-[5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[3,2-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol
SMILESC/N=C/c1cc(-c2ccc3sc(C4(O)CC(OC(F)(F)F)C4)cc3n2)cnc1N
InChIInChI=1S/C19H17F3N4O2S/c1-24-8-11-4-10(9-25-17(11)23)13-2-3-15-14(26-13)5-16(29-15)18(27)6-12(7-18)28-19(20,21)22/h2-5,8-9,12,27H,6-7H2,1H3,(H2,23,25)/b24-8+
InChIKeyCQHUJVDNFNJXCY-KTZMUZOWSA-N
MW422.43 g/mol
LogP3.88
Rot. Bonds4

About 1-[5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[3,2-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol

1-[5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[3,2-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol (PubChem CID 172582745) has the molecular formula C19H17F3N4O2S and a molecular weight of 422.43 g/mol. Its IUPAC name is 1-[5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[3,2-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol.

Molecular Properties

Compound Name1-[5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[3,2-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol
PubChem CID172582745
Molecular FormulaC19H17F3N4O2S
Molecular Weight422.43 g/mol
Exact Mass422.10
IUPAC Name1-[5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[3,2-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol
SMILESC/N=C/c1cc(-c2ccc3sc(C4(O)CC(OC(F)(F)F)C4)cc3n2)cnc1N
InChIInChI=1S/C19H17F3N4O2S/c1-24-8-11-4-10(9-25-17(11)23)13-2-3-15-14(26-13)5-16(29-15)18(27)6-12(7-18)28-19(20,21)22/h2-5,8-9,12,27H,6-7H2,1H3,(H2,23,25)/b24-8+
InChIKeyCQHUJVDNFNJXCY-KTZMUZOWSA-N
XLogP3.88
TPSA93.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[3,2-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol?
The IUPAC name of 1-[5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[3,2-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol (CID 172582745) is 1-[5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[3,2-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol.
What is the SMILES notation for 1-[5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[3,2-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol?
The canonical SMILES for 1-[5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[3,2-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol is C/N=C/c1cc(-c2ccc3sc(C4(O)CC(OC(F)(F)F)C4)cc3n2)cnc1N.
What is the InChIKey of 1-[5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[3,2-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol?
The InChIKey is CQHUJVDNFNJXCY-KTZMUZOWSA-N. The full InChI is InChI=1S/C19H17F3N4O2S/c1-24-8-11-4-10(9-25-17(11)23)13-2-3-15-14(26-13)5-16(29-15)18(27)6-12(7-18)28-19(20,21)22/h2-5,8-9,12,27H,6-7H2,1H3,(H2,23,25)/b24-8+.
What are the key properties of 1-[5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[3,2-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol?
1-[5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[3,2-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol has a molecular weight of 422.43 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[3,2-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol is sourced from PubChem (CID 172582745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).