N-[N-[3-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]iminomethyl]-5-(2,2,2-trifluoroethyl)thiophen-2-yl]-N'-methylcarbamimidoyl]formamide

C26H28F3N7OS — CID 167084604

About N-[N-[3-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]iminomethyl]-5-(2,2,2-trifluoroethyl)thiophen-2-yl]-N'-methylcarbamimidoyl]formamide

N-[N-[3-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]iminomethyl]-5-(2,2,2-trifluoroethyl)thiophen-2-yl]-N'-methylcarbamimidoyl]formamide (PubChem CID 167084604) has the molecular formula C26H28F3N7OS and a molecular weight of 543.62 g/mol. Its IUPAC name is N-[N-[3-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]iminomethyl]-5-(2,2,2-trifluoroethyl)thiophen-2-yl]-N'-methylcarbamimidoyl]formamide.

Molecular Properties

• Compound Name: N-[N-[3-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]iminomethyl]-5-(2,2,2-trifluoroethyl)thiophen-2-yl]-N'-methylcarbamimidoyl]formamide
• PubChem CID: 167084604
• Molecular Formula: C26H28F3N7OS
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.20
• IUPAC Name: N-[N-[3-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]iminomethyl]-5-(2,2,2-trifluoroethyl)thiophen-2-yl]-N'-methylcarbamimidoyl]formamide
• SMILES: C/N=C(\NC=O)Nc1sc(CC(F)(F)F)cc1/C=N/C1CCN(Cc2ccc3[nH]c(C#N)cc3c2C)CC1
• InChI: InChI=1S/C26H28F3N7OS/c1-16-17(3-4-23-22(16)10-20(12-30)34-23)14-36-7-5-19(6-8-36)32-13-18-9-21(11-26(27,28)29)38-24(18)35-25(31-2)33-15-37/h3-4,9-10,13,15,19,34H,5-8,11,14H2,1-2H3,(H2,31,33,35,37)/b32-13+
• InChIKey: LBDLAHMTDHRIED-JJKQSNDFSA-N
• XLogP: 4.74
• TPSA: 108.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 N-[N-[3-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]iminomethyl]-5-(2,2,2-trifluoroethyl)thiophen-2-yl]-N'-methylcarbamimidoyl]formamide?

The IUPAC name of N-[N-[3-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]iminomethyl]-5-(2,2,2-trifluoroethyl)thiophen-2-yl]-N'-methylcarbamimidoyl]formamide (CID 167084604) is N-[N-[3-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]iminomethyl]-5-(2,2,2-trifluoroethyl)thiophen-2-yl]-N'-methylcarbamimidoyl]formamide.

What is the SMILES notation for N-[N-[3-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]iminomethyl]-5-(2,2,2-trifluoroethyl)thiophen-2-yl]-N'-methylcarbamimidoyl]formamide?

The canonical SMILES for N-[N-[3-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]iminomethyl]-5-(2,2,2-trifluoroethyl)thiophen-2-yl]-N'-methylcarbamimidoyl]formamide is C/N=C(\NC=O)Nc1sc(CC(F)(F)F)cc1/C=N/C1CCN(Cc2ccc3[nH]c(C#N)cc3c2C)CC1.

What is the InChIKey of N-[N-[3-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]iminomethyl]-5-(2,2,2-trifluoroethyl)thiophen-2-yl]-N'-methylcarbamimidoyl]formamide?

The InChIKey is LBDLAHMTDHRIED-JJKQSNDFSA-N. The full InChI is InChI=1S/C26H28F3N7OS/c1-16-17(3-4-23-22(16)10-20(12-30)34-23)14-36-7-5-19(6-8-36)32-13-18-9-21(11-26(27,28)29)38-24(18)35-25(31-2)33-15-37/h3-4,9-10,13,15,19,34H,5-8,11,14H2,1-2H3,(H2,31,33,35,37)/b32-13+.

What are the key properties of N-[N-[3-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]iminomethyl]-5-(2,2,2-trifluoroethyl)thiophen-2-yl]-N'-methylcarbamimidoyl]formamide?

N-[N-[3-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]iminomethyl]-5-(2,2,2-trifluoroethyl)thiophen-2-yl]-N'-methylcarbamimidoyl]formamide has a molecular weight of 543.62 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N-[3-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]iminomethyl]-5-(2,2,2-trifluoroethyl)thiophen-2-yl]-N'-methylcarbamimidoyl]formamide is sourced from PubChem (CID 167084604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).