5-[2-[(3,3-difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol

C21H23F2N3OS — CID 172582369

IUPAC5-[2-[(3,3-difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol
SMILESC/N=C/c1cc(-c2ccc3cc(CC4CC(F)(F)C4)sc3c2)cnc1N.CO
InChIInChI=1S/C20H19F2N3S.CH4O/c1-24-10-16-5-15(11-25-19(16)23)13-2-3-14-6-17(26-18(14)7-13)4-12-8-20(21,22)9-12;1-2/h2-3,5-7,10-12H,4,8-9H2,1H3,(H2,23,25);2H,1H3/b24-10+;
InChIKeyZGZLNRIRKIJPLY-CTVFHSNGSA-N
MW403.50 g/mol
LogP4.79
Rot. Bonds4

About 5-[2-[(3,3-difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol

5-[2-[(3,3-difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol (PubChem CID 172582369) has the molecular formula C21H23F2N3OS and a molecular weight of 403.50 g/mol. Its IUPAC name is 5-[2-[(3,3-difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol.

Molecular Properties

Compound Name5-[2-[(3,3-difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol
PubChem CID172582369
Molecular FormulaC21H23F2N3OS
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name5-[2-[(3,3-difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol
SMILESC/N=C/c1cc(-c2ccc3cc(CC4CC(F)(F)C4)sc3c2)cnc1N.CO
InChIInChI=1S/C20H19F2N3S.CH4O/c1-24-10-16-5-15(11-25-19(16)23)13-2-3-14-6-17(26-18(14)7-13)4-12-8-20(21,22)9-12;1-2/h2-3,5-7,10-12H,4,8-9H2,1H3,(H2,23,25);2H,1H3/b24-10+;
InChIKeyZGZLNRIRKIJPLY-CTVFHSNGSA-N
XLogP4.79
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.79
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

N-[(4-fluoro-6-methyl-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine
CID 123446950
2-[2-(Aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[6-[6-(dimethylamino)pyridin-3-yl]-1-benzothiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 153607605
5-[4-(6-Fluoro-1-benzothiophen-2-yl)phenyl]pyridin-2-amine
CID 157338891
5-[2-[(3,3-Difluorocyclobutyl)methyl]-3-methylthieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol
CID 172582273
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;2,2-dimethylbutane;ethane
CID 172582317
[6-[6-Amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol
CID 172582318
5-[2-[(4,4-Difluorocyclohexyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol
CID 172582333
5-[2-[(3,3-Difluorocyclobutyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(propan-2-yliminomethyl)pyridin-2-amine;methanol
CID 172582367
1-[6-[6-Amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3,3-difluorocyclobutan-1-ol
CID 172582471
5-[2-[(3,3-Difluorocyclobutyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol
CID 172582512
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 5-[2-[(3,3-difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol?
The IUPAC name of 5-[2-[(3,3-difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol (CID 172582369) is 5-[2-[(3,3-difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol.
What is the SMILES notation for 5-[2-[(3,3-difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol?
The canonical SMILES for 5-[2-[(3,3-difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol is C/N=C/c1cc(-c2ccc3cc(CC4CC(F)(F)C4)sc3c2)cnc1N.CO.
What is the InChIKey of 5-[2-[(3,3-difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol?
The InChIKey is ZGZLNRIRKIJPLY-CTVFHSNGSA-N. The full InChI is InChI=1S/C20H19F2N3S.CH4O/c1-24-10-16-5-15(11-25-19(16)23)13-2-3-14-6-17(26-18(14)7-13)4-12-8-20(21,22)9-12;1-2/h2-3,5-7,10-12H,4,8-9H2,1H3,(H2,23,25);2H,1H3/b24-10+;.
What are the key properties of 5-[2-[(3,3-difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol?
5-[2-[(3,3-difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol has a molecular weight of 403.50 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3,3-difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol is sourced from PubChem (CID 172582369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).