benzyl N-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-prop-2-enylcarbamate

C46H46F3N9O6 — CID 166041231

About benzyl N-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-prop-2-enylcarbamate

benzyl N-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-prop-2-enylcarbamate (PubChem CID 166041231) has the molecular formula C46H46F3N9O6 and a molecular weight of 877.92 g/mol. Its IUPAC name is benzyl N-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-prop-2-enylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-prop-2-enylcarbamate
• PubChem CID: 166041231
• Molecular Formula: C46H46F3N9O6
• Molecular Weight: 877.92 g/mol
• Exact Mass: 877.35
• IUPAC Name: benzyl N-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-prop-2-enylcarbamate
• SMILES: C=CCCC(=O)NCC12CC(C(=O)Nc3nc(C(F)(F)F)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)cc(N(CC=C)C(=O)OCc5ccccc5)c43)C1C2
• InChI: InChI=1S/C46H46F3N9O6/c1-6-8-14-38(60)52-26-45-20-35(43(62)54-42-27(3)15-16-36(53-42)46(47,48)49)58(37(45)21-45)39(61)24-57-41-33(40(55-57)28(4)59)18-31(32-22-50-29(5)51-23-32)19-34(41)56(17-7-2)44(63)64-25-30-12-10-9-11-13-30/h6-7,9-13,15-16,18-19,22-23,35,37H,1-2,8,14,17,20-21,24-26H2,3-5H3,(H,52,60)(H,53,54,62)
• InChIKey: KUBWQJXNMXODFS-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 181.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.92
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-prop-2-enylcarbamate?

The IUPAC name of benzyl N-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-prop-2-enylcarbamate (CID 166041231) is benzyl N-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-prop-2-enylcarbamate.

What is the SMILES notation for benzyl N-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-prop-2-enylcarbamate?

The canonical SMILES for benzyl N-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-prop-2-enylcarbamate is C=CCCC(=O)NCC12CC(C(=O)Nc3nc(C(F)(F)F)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)cc(N(CC=C)C(=O)OCc5ccccc5)c43)C1C2.

What is the InChIKey of benzyl N-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-prop-2-enylcarbamate?

The InChIKey is KUBWQJXNMXODFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46F3N9O6/c1-6-8-14-38(60)52-26-45-20-35(43(62)54-42-27(3)15-16-36(53-42)46(47,48)49)58(37(45)21-45)39(61)24-57-41-33(40(55-57)28(4)59)18-31(32-22-50-29(5)51-23-32)19-34(41)56(17-7-2)44(63)64-25-30-12-10-9-11-13-30/h6-7,9-13,15-16,18-19,22-23,35,37H,1-2,8,14,17,20-21,24-26H2,3-5H3,(H,52,60)(H,53,54,62).

What are the key properties of benzyl N-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-prop-2-enylcarbamate?

benzyl N-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-prop-2-enylcarbamate has a molecular weight of 877.92 g/mol, XLogP of 7.14, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 166041231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).