N-(1-tert-butylpiperidin-4-yl)-2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;iodomethane

C33H46F3IN8 — CID 157048503

About N-(1-tert-butylpiperidin-4-yl)-2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;iodomethane

N-(1-tert-butylpiperidin-4-yl)-2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;iodomethane (PubChem CID 157048503) has the molecular formula C33H46F3IN8 and a molecular weight of 738.68 g/mol. Its IUPAC name is N-(1-tert-butylpiperidin-4-yl)-2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;iodomethane.

Molecular Properties

• Compound Name: N-(1-tert-butylpiperidin-4-yl)-2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;iodomethane
• PubChem CID: 157048503
• Molecular Formula: C33H46F3IN8
• Molecular Weight: 738.68 g/mol
• Exact Mass: 738.28
• IUPAC Name: N-(1-tert-butylpiperidin-4-yl)-2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;iodomethane
• SMILES: C=C(NCC1=NC(c2cc3c(NC4CCN(C(C)(C)C)CC4)cccc3n2CC(F)(F)F)=NC1)c1cnn(C(C)(C)C)c1.CI
• InChI: InChI=1S/C32H43F3N8.CH3I/c1-21(22-16-38-43(19-22)31(5,6)7)36-17-24-18-37-29(40-24)28-15-25-26(9-8-10-27(25)42(28)20-32(33,34)35)39-23-11-13-41(14-12-23)30(2,3)4;1-2/h8-10,15-16,19,23,36,39H,1,11-14,17-18,20H2,2-7H3;1H3
• InChIKey: QGDUGDBIQCZJOW-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 74.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.68
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpiperidin-4-yl)-2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;iodomethane?

The IUPAC name of N-(1-tert-butylpiperidin-4-yl)-2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;iodomethane (CID 157048503) is N-(1-tert-butylpiperidin-4-yl)-2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;iodomethane.

What is the SMILES notation for N-(1-tert-butylpiperidin-4-yl)-2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;iodomethane?

The canonical SMILES for N-(1-tert-butylpiperidin-4-yl)-2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;iodomethane is C=C(NCC1=NC(c2cc3c(NC4CCN(C(C)(C)C)CC4)cccc3n2CC(F)(F)F)=NC1)c1cnn(C(C)(C)C)c1.CI.

What is the InChIKey of N-(1-tert-butylpiperidin-4-yl)-2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;iodomethane?

The InChIKey is QGDUGDBIQCZJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F3N8.CH3I/c1-21(22-16-38-43(19-22)31(5,6)7)36-17-24-18-37-29(40-24)28-15-25-26(9-8-10-27(25)42(28)20-32(33,34)35)39-23-11-13-41(14-12-23)30(2,3)4;1-2/h8-10,15-16,19,23,36,39H,1,11-14,17-18,20H2,2-7H3;1H3.

What are the key properties of N-(1-tert-butylpiperidin-4-yl)-2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;iodomethane?

N-(1-tert-butylpiperidin-4-yl)-2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;iodomethane has a molecular weight of 738.68 g/mol, XLogP of 7.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-tert-butylpiperidin-4-yl)-2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;iodomethane is sourced from PubChem (CID 157048503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).