N-[[1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-formylpyrrolidin-3-yl]methyl]-2-fluorocyclopentene-1-carboxamide

C29H31FN6O4 — CID 171817606

About N-[[1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-formylpyrrolidin-3-yl]methyl]-2-fluorocyclopentene-1-carboxamide

N-[[1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-formylpyrrolidin-3-yl]methyl]-2-fluorocyclopentene-1-carboxamide (PubChem CID 171817606) has the molecular formula C29H31FN6O4 and a molecular weight of 546.60 g/mol. Its IUPAC name is N-[[1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-formylpyrrolidin-3-yl]methyl]-2-fluorocyclopentene-1-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-formylpyrrolidin-3-yl]methyl]-2-fluorocyclopentene-1-carboxamide
• PubChem CID: 171817606
• Molecular Formula: C29H31FN6O4
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.24
• IUPAC Name: N-[[1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-formylpyrrolidin-3-yl]methyl]-2-fluorocyclopentene-1-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2CC(CNC(=O)C3=C(F)CCC3)CC2C=O)c2c(C)cc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C29H31FN6O4/c1-16-7-20(21-11-31-18(3)32-12-21)9-24-27(17(2)38)34-36(28(16)24)14-26(39)35-13-19(8-22(35)15-37)10-33-29(40)23-5-4-6-25(23)30/h7,9,11-12,15,19,22H,4-6,8,10,13-14H2,1-3H3,(H,33,40)
• InChIKey: ZAMFFRSATUCUBH-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 127.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.60
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-formylpyrrolidin-3-yl]methyl]-2-fluorocyclopentene-1-carboxamide?

The IUPAC name of N-[[1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-formylpyrrolidin-3-yl]methyl]-2-fluorocyclopentene-1-carboxamide (CID 171817606) is N-[[1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-formylpyrrolidin-3-yl]methyl]-2-fluorocyclopentene-1-carboxamide.

What is the SMILES notation for N-[[1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-formylpyrrolidin-3-yl]methyl]-2-fluorocyclopentene-1-carboxamide?

The canonical SMILES for N-[[1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-formylpyrrolidin-3-yl]methyl]-2-fluorocyclopentene-1-carboxamide is CC(=O)c1nn(CC(=O)N2CC(CNC(=O)C3=C(F)CCC3)CC2C=O)c2c(C)cc(-c3cnc(C)nc3)cc12.

What is the InChIKey of N-[[1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-formylpyrrolidin-3-yl]methyl]-2-fluorocyclopentene-1-carboxamide?

The InChIKey is ZAMFFRSATUCUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O4/c1-16-7-20(21-11-31-18(3)32-12-21)9-24-27(17(2)38)34-36(28(16)24)14-26(39)35-13-19(8-22(35)15-37)10-33-29(40)23-5-4-6-25(23)30/h7,9,11-12,15,19,22H,4-6,8,10,13-14H2,1-3H3,(H,33,40).

What are the key properties of N-[[1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-formylpyrrolidin-3-yl]methyl]-2-fluorocyclopentene-1-carboxamide?

N-[[1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-formylpyrrolidin-3-yl]methyl]-2-fluorocyclopentene-1-carboxamide has a molecular weight of 546.60 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-formylpyrrolidin-3-yl]methyl]-2-fluorocyclopentene-1-carboxamide is sourced from PubChem (CID 171817606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).