[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol;2,2-dimethylbutane;ethane

C28H39F2N3OS — CID 172582317

IUPAC[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol;2,2-dimethylbutane;ethane
SMILESC/N=C/c1cc(-c2ccc3cc(C(O)C4CC(F)(F)C4)sc3c2)cnc1N.CC.CCC(C)(C)C
InChIInChI=1S/C20H19F2N3OS.C6H14.C2H6/c1-24-9-14-4-13(10-25-19(14)23)11-2-3-12-6-17(27-16(12)5-11)18(26)15-7-20(21,22)8-15;1-5-6(2,3)4;1-2/h2-6,9-10,15,18,26H,7-8H2,1H3,(H2,23,25);5H2,1-4H3;1-2H3/b24-9+;;
InChIKeyOBZBEVVSIQTAFK-MNWZKLFOSA-N
MW503.70 g/mol
LogP8.14
Rot. Bonds4

About [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol;2,2-dimethylbutane;ethane

[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol;2,2-dimethylbutane;ethane (PubChem CID 172582317) has the molecular formula C28H39F2N3OS and a molecular weight of 503.70 g/mol. Its IUPAC name is [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol;2,2-dimethylbutane;ethane.

Molecular Properties

Compound Name[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol;2,2-dimethylbutane;ethane
PubChem CID172582317
Molecular FormulaC28H39F2N3OS
Molecular Weight503.70 g/mol
Exact Mass503.28
IUPAC Name[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol;2,2-dimethylbutane;ethane
SMILESC/N=C/c1cc(-c2ccc3cc(C(O)C4CC(F)(F)C4)sc3c2)cnc1N.CC.CCC(C)(C)C
InChIInChI=1S/C20H19F2N3OS.C6H14.C2H6/c1-24-9-14-4-13(10-25-19(14)23)11-2-3-12-6-17(27-16(12)5-11)18(26)15-7-20(21,22)8-15;1-5-6(2,3)4;1-2/h2-6,9-10,15,18,26H,7-8H2,1H3,(H2,23,25);5H2,1-4H3;1-2H3/b24-9+;;
InChIKeyOBZBEVVSIQTAFK-MNWZKLFOSA-N
XLogP8.14
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.70
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-Fluoro-1-benzothiophen-3-yl)-2-methyl-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-ol
CID 141109436
(S)-(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanol
CID 172542067
(3,3-Difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanol
CID 172542521
(R)-(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanol
CID 172542534
[5-[6-Amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol
CID 172582279
1-[6-[6-Amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3-(difluoroamino)propan-1-ol
CID 172582314
[6-[6-Amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol
CID 172582318
5-[2-[(3,3-Difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol
CID 172582369
[6-[6-Amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol
CID 172582437
1-[6-[6-Amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3,3-difluorocyclobutan-1-ol
CID 172582471
[6-[6-Amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluoro-1-methylcyclobutyl)methanol
CID 172582472
5-[2-[(3,3-difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;ethane;N-methylmethanamine
CID 172582537

Frequently Asked Questions

What is the IUPAC name of [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol;2,2-dimethylbutane;ethane?
The IUPAC name of [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol;2,2-dimethylbutane;ethane (CID 172582317) is [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol;2,2-dimethylbutane;ethane.
What is the SMILES notation for [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol;2,2-dimethylbutane;ethane?
The canonical SMILES for [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol;2,2-dimethylbutane;ethane is C/N=C/c1cc(-c2ccc3cc(C(O)C4CC(F)(F)C4)sc3c2)cnc1N.CC.CCC(C)(C)C.
What is the InChIKey of [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol;2,2-dimethylbutane;ethane?
The InChIKey is OBZBEVVSIQTAFK-MNWZKLFOSA-N. The full InChI is InChI=1S/C20H19F2N3OS.C6H14.C2H6/c1-24-9-14-4-13(10-25-19(14)23)11-2-3-12-6-17(27-16(12)5-11)18(26)15-7-20(21,22)8-15;1-5-6(2,3)4;1-2/h2-6,9-10,15,18,26H,7-8H2,1H3,(H2,23,25);5H2,1-4H3;1-2H3/b24-9+;;.
What are the key properties of [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol;2,2-dimethylbutane;ethane?
[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol;2,2-dimethylbutane;ethane has a molecular weight of 503.70 g/mol, XLogP of 8.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol;2,2-dimethylbutane;ethane is sourced from PubChem (CID 172582317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).