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

C24H32F2N4S — CID 172582537

IUPAC5-[2-[(3,3-difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;ethane;N-methylmethanamine
SMILESC/N=C/c1cc(-c2ccc3cc(CC4CC(F)(F)C4)sc3c2)cnc1N.CC.CNC
InChIInChI=1S/C20H19F2N3S.C2H7N.C2H6/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;1-3-2;1-2/h2-3,5-7,10-12H,4,8-9H2,1H3,(H2,23,25);3H,1-2H3;1-2H3/b24-10+;;
InChIKeyWEAWLIKNQVSFGT-UVNHIERFSA-N
MW446.61 g/mol
LogP6.04
Rot. Bonds4

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

5-[2-[(3,3-difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;ethane;N-methylmethanamine (PubChem CID 172582537) has the molecular formula C24H32F2N4S and a molecular weight of 446.61 g/mol. Its IUPAC name is 5-[2-[(3,3-difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;ethane;N-methylmethanamine.

Molecular Properties

Compound Name5-[2-[(3,3-difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;ethane;N-methylmethanamine
PubChem CID172582537
Molecular FormulaC24H32F2N4S
Molecular Weight446.61 g/mol
Exact Mass446.23
IUPAC Name5-[2-[(3,3-difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;ethane;N-methylmethanamine
SMILESC/N=C/c1cc(-c2ccc3cc(CC4CC(F)(F)C4)sc3c2)cnc1N.CC.CNC
InChIInChI=1S/C20H19F2N3S.C2H7N.C2H6/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;1-3-2;1-2/h2-3,5-7,10-12H,4,8-9H2,1H3,(H2,23,25);3H,1-2H3;1-2H3/b24-10+;;
InChIKeyWEAWLIKNQVSFGT-UVNHIERFSA-N
XLogP6.04
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.61
LogP ≤ 56.04
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-[(3-Methyl-1-benzothiophen-2-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 2813358
3-{[(1-benzothien-2-ylmethyl)amino]methyl}-N,N-diethyl-2-pyridinamine
CID 28393533
N-benzyl-7-(2-fluorophenyl)-3-(4-methylphenyl)thieno[3,2-c]pyridin-4-amine
CID 16223184
N-benzyl-7-(3-fluorophenyl)-3-(4-methylphenyl)thieno[3,2-c]pyridin-4-amine
CID 16223185
N-benzyl-7-(4-fluorophenyl)-3-(4-methylphenyl)thieno[3,2-c]pyridin-4-amine
CID 16223186
5-{5-[6-Methyl-4-(4-trifluoromethyl-phenyl)-pyridin-2-yl]-thiophen-2-yl}-pyridin-2-ylamine
CID 24760510
N-[(2-methylphenyl)methyl]-5-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]pyridin-2-amine
CID 71105429
N-[(4,6-difluoro-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine
CID 122468519
N-[(4-fluoro-6-methyl-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine
CID 123446950
N,3-dimethyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyridin-2-amine
CID 134417415
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
3-Ethyl-5-(trifluoromethyl)aniline;2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine
CID 155686410

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3,3-difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;ethane;N-methylmethanamine?
The IUPAC name of 5-[2-[(3,3-difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;ethane;N-methylmethanamine (CID 172582537) is 5-[2-[(3,3-difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;ethane;N-methylmethanamine.
What is the SMILES notation for 5-[2-[(3,3-difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;ethane;N-methylmethanamine?
The canonical SMILES for 5-[2-[(3,3-difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;ethane;N-methylmethanamine is C/N=C/c1cc(-c2ccc3cc(CC4CC(F)(F)C4)sc3c2)cnc1N.CC.CNC.
What is the InChIKey of 5-[2-[(3,3-difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;ethane;N-methylmethanamine?
The InChIKey is WEAWLIKNQVSFGT-UVNHIERFSA-N. The full InChI is InChI=1S/C20H19F2N3S.C2H7N.C2H6/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;1-3-2;1-2/h2-3,5-7,10-12H,4,8-9H2,1H3,(H2,23,25);3H,1-2H3;1-2H3/b24-10+;;.
What are the key properties of 5-[2-[(3,3-difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;ethane;N-methylmethanamine?
5-[2-[(3,3-difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;ethane;N-methylmethanamine has a molecular weight of 446.61 g/mol, XLogP of 6.04, 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;ethane;N-methylmethanamine is sourced from PubChem (CID 172582537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).