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

C19H17F2N3OS — CID 172582471

IUPAC1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3,3-difluorocyclobutan-1-ol
SMILESC/N=C/c1cc(-c2ccc3cc(C4(O)CC(F)(F)C4)sc3c2)cnc1N
InChIInChI=1S/C19H17F2N3OS/c1-23-7-14-4-13(8-24-17(14)22)11-2-3-12-6-16(26-15(12)5-11)18(25)9-19(20,21)10-18/h2-8,25H,9-10H2,1H3,(H2,22,24)/b23-7+
InChIKeyBGBCVLBEOXKSGQ-HCGXMYGOSA-N
MW373.43 g/mol
LogP4.21
Rot. Bonds3

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

1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3,3-difluorocyclobutan-1-ol (PubChem CID 172582471) has the molecular formula C19H17F2N3OS and a molecular weight of 373.43 g/mol. Its IUPAC name is 1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3,3-difluorocyclobutan-1-ol.

Molecular Properties

Compound Name1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3,3-difluorocyclobutan-1-ol
PubChem CID172582471
Molecular FormulaC19H17F2N3OS
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3,3-difluorocyclobutan-1-ol
SMILESC/N=C/c1cc(-c2ccc3cc(C4(O)CC(F)(F)C4)sc3c2)cnc1N
InChIInChI=1S/C19H17F2N3OS/c1-23-7-14-4-13(8-24-17(14)22)11-2-3-12-6-16(26-15(12)5-11)18(25)9-19(20,21)10-18/h2-8,25H,9-10H2,1H3,(H2,22,24)/b23-7+
InChIKeyBGBCVLBEOXKSGQ-HCGXMYGOSA-N
XLogP4.21
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3,3-difluorocyclobutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Benzothiophen-2-yl-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methanol
CID 56672374
2-[4-[5-[(6-Amino-3-pyridinyl)sulfonyl]thiophen-2-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 122178254
5-(1-Benzothiophen-2-yl)-3-[3-(methoxymethyl)phenyl]pyridin-2-amine
CID 155569435
2-[2-[2-[(S)-amino-(6-aminopyridin-2-yl)methyl]-1-benzothiophen-7-yl]pyridin-4-yl]-1,1,1-trifluoropropan-2-ol
CID 89906514
2-[2-[2-[(R)-amino-(6-aminopyridin-2-yl)methyl]-1-benzothiophen-7-yl]pyridin-4-yl]-1,1,1-trifluoropropan-2-ol
CID 89906612
2-[4-[5-[(Z)-1-[amino-[3-(trifluoromethyl)-2-pyridinyl]amino]-4,4-difluoropent-1-enyl]thiophen-2-yl]phenyl]propan-2-ol
CID 143386027
2-[2-[2-[Amino-(6-amino-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]-1,1,1-trifluoropropan-2-ol
CID 145669639
3,3-Difluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]cyclobutan-1-ol
CID 172542580
[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
[6-[6-Amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol
CID 172582318

Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3,3-difluorocyclobutan-1-ol?
The IUPAC name of 1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3,3-difluorocyclobutan-1-ol (CID 172582471) is 1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3,3-difluorocyclobutan-1-ol.
What is the SMILES notation for 1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3,3-difluorocyclobutan-1-ol?
The canonical SMILES for 1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3,3-difluorocyclobutan-1-ol is C/N=C/c1cc(-c2ccc3cc(C4(O)CC(F)(F)C4)sc3c2)cnc1N.
What is the InChIKey of 1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3,3-difluorocyclobutan-1-ol?
The InChIKey is BGBCVLBEOXKSGQ-HCGXMYGOSA-N. The full InChI is InChI=1S/C19H17F2N3OS/c1-23-7-14-4-13(8-24-17(14)22)11-2-3-12-6-16(26-15(12)5-11)18(25)9-19(20,21)10-18/h2-8,25H,9-10H2,1H3,(H2,22,24)/b23-7+.
What are the key properties of 1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3,3-difluorocyclobutan-1-ol?
1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3,3-difluorocyclobutan-1-ol has a molecular weight of 373.43 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3,3-difluorocyclobutan-1-ol is sourced from PubChem (CID 172582471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).