1-tert-butyl-4-methylpyrazole;N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]formamide

C28H37F3N6O — CID 178089328

About 1-tert-butyl-4-methylpyrazole;N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]formamide

1-tert-butyl-4-methylpyrazole;N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]formamide (PubChem CID 178089328) has the molecular formula C28H37F3N6O and a molecular weight of 530.64 g/mol. Its IUPAC name is 1-tert-butyl-4-methylpyrazole;N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]formamide.

Molecular Properties

• Compound Name: 1-tert-butyl-4-methylpyrazole;N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]formamide
• PubChem CID: 178089328
• Molecular Formula: C28H37F3N6O
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.30
• IUPAC Name: 1-tert-butyl-4-methylpyrazole;N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]formamide
• SMILES: CN1CCC(Nc2cccc3c2cc(C#CCNC=O)n3CC(F)(F)F)CC1.Cc1cnn(C(C)(C)C)c1
• InChI: InChI=1S/C20H23F3N4O.C8H14N2/c1-26-10-7-15(8-11-26)25-18-5-2-6-19-17(18)12-16(4-3-9-24-14-28)27(19)13-20(21,22)23;1-7-5-9-10(6-7)8(2,3)4/h2,5-6,12,14-15,25H,7-11,13H2,1H3,(H,24,28);5-6H,1-4H3
• InChIKey: FBRNJAFJKVSNCO-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 67.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylpyrazole;N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]formamide?

The IUPAC name of 1-tert-butyl-4-methylpyrazole;N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]formamide (CID 178089328) is 1-tert-butyl-4-methylpyrazole;N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]formamide.

What is the SMILES notation for 1-tert-butyl-4-methylpyrazole;N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]formamide?

The canonical SMILES for 1-tert-butyl-4-methylpyrazole;N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]formamide is CN1CCC(Nc2cccc3c2cc(C#CCNC=O)n3CC(F)(F)F)CC1.Cc1cnn(C(C)(C)C)c1.

What is the InChIKey of 1-tert-butyl-4-methylpyrazole;N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]formamide?

The InChIKey is FBRNJAFJKVSNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O.C8H14N2/c1-26-10-7-15(8-11-26)25-18-5-2-6-19-17(18)12-16(4-3-9-24-14-28)27(19)13-20(21,22)23;1-7-5-9-10(6-7)8(2,3)4/h2,5-6,12,14-15,25H,7-11,13H2,1H3,(H,24,28);5-6H,1-4H3.

What are the key properties of 1-tert-butyl-4-methylpyrazole;N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]formamide?

1-tert-butyl-4-methylpyrazole;N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]formamide has a molecular weight of 530.64 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-4-methylpyrazole;N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]formamide is sourced from PubChem (CID 178089328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).