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

C20H19F2N3OS — CID 172582318

IUPAC[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol
SMILESC/N=C/c1cc(-c2ccc3cc(C(O)C4CC(F)(F)C4)sc3c2)cnc1N
InChIInChI=1S/C20H19F2N3OS/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/h2-6,9-10,15,18,26H,7-8H2,1H3,(H2,23,25)/b24-9+
InChIKeyGPSVSKNIPQVXKV-PGGKNCGUSA-N
MW387.46 g/mol
LogP4.67
Rot. Bonds4

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

[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol (PubChem CID 172582318) has the molecular formula C20H19F2N3OS and a molecular weight of 387.46 g/mol. Its IUPAC name is [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol.

Molecular Properties

Compound Name[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol
PubChem CID172582318
Molecular FormulaC20H19F2N3OS
Molecular Weight387.46 g/mol
Exact Mass387.12
IUPAC Name[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol
SMILESC/N=C/c1cc(-c2ccc3cc(C(O)C4CC(F)(F)C4)sc3c2)cnc1N
InChIInChI=1S/C20H19F2N3OS/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/h2-6,9-10,15,18,26H,7-8H2,1H3,(H2,23,25)/b24-9+
InChIKeyGPSVSKNIPQVXKV-PGGKNCGUSA-N
XLogP4.67
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.67
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

[4-[4-Amino-7-(3-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]methanol;2,2,2-trifluoroacetic acid
CID 91800703
5-(1-Benzothiophen-2-yl)-3-[3-(methoxymethyl)phenyl]pyridin-2-amine
CID 155569435
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
(1S)-4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol
CID 172542101
(1R)-4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol
CID 172542351
4,4,4-Trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol
CID 172542413
(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;2,2-dimethylbutane;ethane
CID 172582317

Frequently Asked Questions

What is the IUPAC name of [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol?
The IUPAC name of [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol (CID 172582318) is [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol.
What is the SMILES notation for [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol?
The canonical SMILES for [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol is C/N=C/c1cc(-c2ccc3cc(C(O)C4CC(F)(F)C4)sc3c2)cnc1N.
What is the InChIKey of [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol?
The InChIKey is GPSVSKNIPQVXKV-PGGKNCGUSA-N. The full InChI is InChI=1S/C20H19F2N3OS/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/h2-6,9-10,15,18,26H,7-8H2,1H3,(H2,23,25)/b24-9+.
What are the key properties of [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol?
[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol has a molecular weight of 387.46 g/mol, XLogP of 4.67, 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 is sourced from PubChem (CID 172582318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).