4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-[3-[1-[5-(2-methylbutan-2-yl)thiophen-3-yl]ethenylamino]propyl]-N-methylidene-1-(2,2,2-trifluoroethyl)indole-2-carboximidamide

C32H42F4N6S — CID 157047703

About 4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-[3-[1-[5-(2-methylbutan-2-yl)thiophen-3-yl]ethenylamino]propyl]-N-methylidene-1-(2,2,2-trifluoroethyl)indole-2-carboximidamide

4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-[3-[1-[5-(2-methylbutan-2-yl)thiophen-3-yl]ethenylamino]propyl]-N-methylidene-1-(2,2,2-trifluoroethyl)indole-2-carboximidamide (PubChem CID 157047703) has the molecular formula C32H42F4N6S and a molecular weight of 618.79 g/mol. Its IUPAC name is 4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-[3-[1-[5-(2-methylbutan-2-yl)thiophen-3-yl]ethenylamino]propyl]-N-methylidene-1-(2,2,2-trifluoroethyl)indole-2-carboximidamide.

Molecular Properties

• Compound Name: 4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-[3-[1-[5-(2-methylbutan-2-yl)thiophen-3-yl]ethenylamino]propyl]-N-methylidene-1-(2,2,2-trifluoroethyl)indole-2-carboximidamide
• PubChem CID: 157047703
• Molecular Formula: C32H42F4N6S
• Molecular Weight: 618.79 g/mol
• Exact Mass: 618.31
• IUPAC Name: 4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-[3-[1-[5-(2-methylbutan-2-yl)thiophen-3-yl]ethenylamino]propyl]-N-methylidene-1-(2,2,2-trifluoroethyl)indole-2-carboximidamide
• SMILES: C=N/C(=N\CCCNC(=C)c1csc(C(C)(C)CC)c1)c1cc2c(NC3CCN(C)CC3F)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C32H42F4N6S/c1-7-31(3,4)29-16-22(19-43-29)21(2)38-13-9-14-39-30(37-5)28-17-23-25(40-26-12-15-41(6)18-24(26)33)10-8-11-27(23)42(28)20-32(34,35)36/h8,10-11,16-17,19,24,26,38,40H,2,5,7,9,12-15,18,20H2,1,3-4,6H3/b39-30-
• InChIKey: RFHJPFBXHXDKBQ-RRCMXBARSA-N
• XLogP: 7.50
• TPSA: 56.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.79
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-[3-[1-[5-(2-methylbutan-2-yl)thiophen-3-yl]ethenylamino]propyl]-N-methylidene-1-(2,2,2-trifluoroethyl)indole-2-carboximidamide?

The IUPAC name of 4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-[3-[1-[5-(2-methylbutan-2-yl)thiophen-3-yl]ethenylamino]propyl]-N-methylidene-1-(2,2,2-trifluoroethyl)indole-2-carboximidamide (CID 157047703) is 4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-[3-[1-[5-(2-methylbutan-2-yl)thiophen-3-yl]ethenylamino]propyl]-N-methylidene-1-(2,2,2-trifluoroethyl)indole-2-carboximidamide.

What is the SMILES notation for 4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-[3-[1-[5-(2-methylbutan-2-yl)thiophen-3-yl]ethenylamino]propyl]-N-methylidene-1-(2,2,2-trifluoroethyl)indole-2-carboximidamide?

The canonical SMILES for 4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-[3-[1-[5-(2-methylbutan-2-yl)thiophen-3-yl]ethenylamino]propyl]-N-methylidene-1-(2,2,2-trifluoroethyl)indole-2-carboximidamide is C=N/C(=N\CCCNC(=C)c1csc(C(C)(C)CC)c1)c1cc2c(NC3CCN(C)CC3F)cccc2n1CC(F)(F)F.

What is the InChIKey of 4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-[3-[1-[5-(2-methylbutan-2-yl)thiophen-3-yl]ethenylamino]propyl]-N-methylidene-1-(2,2,2-trifluoroethyl)indole-2-carboximidamide?

The InChIKey is RFHJPFBXHXDKBQ-RRCMXBARSA-N. The full InChI is InChI=1S/C32H42F4N6S/c1-7-31(3,4)29-16-22(19-43-29)21(2)38-13-9-14-39-30(37-5)28-17-23-25(40-26-12-15-41(6)18-24(26)33)10-8-11-27(23)42(28)20-32(34,35)36/h8,10-11,16-17,19,24,26,38,40H,2,5,7,9,12-15,18,20H2,1,3-4,6H3/b39-30-.

What are the key properties of 4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-[3-[1-[5-(2-methylbutan-2-yl)thiophen-3-yl]ethenylamino]propyl]-N-methylidene-1-(2,2,2-trifluoroethyl)indole-2-carboximidamide?

4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-[3-[1-[5-(2-methylbutan-2-yl)thiophen-3-yl]ethenylamino]propyl]-N-methylidene-1-(2,2,2-trifluoroethyl)indole-2-carboximidamide has a molecular weight of 618.79 g/mol, XLogP of 7.50, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-[3-[1-[5-(2-methylbutan-2-yl)thiophen-3-yl]ethenylamino]propyl]-N-methylidene-1-(2,2,2-trifluoroethyl)indole-2-carboximidamide is sourced from PubChem (CID 157047703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).