N-[3-acetyl-1-[2-[cyclopropyl-[2-[(2-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazol-5-yl]-2-cyclopropylacetamide

C29H32FN5O4 — CID 170074528

About N-[3-acetyl-1-[2-[cyclopropyl-[2-[(2-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazol-5-yl]-2-cyclopropylacetamide

N-[3-acetyl-1-[2-[cyclopropyl-[2-[(2-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazol-5-yl]-2-cyclopropylacetamide (PubChem CID 170074528) has the molecular formula C29H32FN5O4 and a molecular weight of 533.60 g/mol. Its IUPAC name is N-[3-acetyl-1-[2-[cyclopropyl-[2-[(2-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazol-5-yl]-2-cyclopropylacetamide.

Molecular Properties

• Compound Name: N-[3-acetyl-1-[2-[cyclopropyl-[2-[(2-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazol-5-yl]-2-cyclopropylacetamide
• PubChem CID: 170074528
• Molecular Formula: C29H32FN5O4
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.24
• IUPAC Name: N-[3-acetyl-1-[2-[cyclopropyl-[2-[(2-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazol-5-yl]-2-cyclopropylacetamide
• SMILES: CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(C)c2F)C2CC2)c2ccc(NC(=O)CC3CC3)cc12
• InChI: InChI=1S/C29H32FN5O4/c1-17-4-3-5-20(28(17)30)14-31-26(38)15-34(22-9-10-22)27(39)16-35-24-11-8-21(32-25(37)12-19-6-7-19)13-23(24)29(33-35)18(2)36/h3-5,8,11,13,19,22H,6-7,9-10,12,14-16H2,1-2H3,(H,31,38)(H,32,37)
• InChIKey: FCWHCGQQWOEPAQ-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 113.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-1-[2-[cyclopropyl-[2-[(2-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazol-5-yl]-2-cyclopropylacetamide?

The IUPAC name of N-[3-acetyl-1-[2-[cyclopropyl-[2-[(2-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazol-5-yl]-2-cyclopropylacetamide (CID 170074528) is N-[3-acetyl-1-[2-[cyclopropyl-[2-[(2-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazol-5-yl]-2-cyclopropylacetamide.

What is the SMILES notation for N-[3-acetyl-1-[2-[cyclopropyl-[2-[(2-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazol-5-yl]-2-cyclopropylacetamide?

The canonical SMILES for N-[3-acetyl-1-[2-[cyclopropyl-[2-[(2-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazol-5-yl]-2-cyclopropylacetamide is CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(C)c2F)C2CC2)c2ccc(NC(=O)CC3CC3)cc12.

What is the InChIKey of N-[3-acetyl-1-[2-[cyclopropyl-[2-[(2-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazol-5-yl]-2-cyclopropylacetamide?

The InChIKey is FCWHCGQQWOEPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O4/c1-17-4-3-5-20(28(17)30)14-31-26(38)15-34(22-9-10-22)27(39)16-35-24-11-8-21(32-25(37)12-19-6-7-19)13-23(24)29(33-35)18(2)36/h3-5,8,11,13,19,22H,6-7,9-10,12,14-16H2,1-2H3,(H,31,38)(H,32,37).

What are the key properties of N-[3-acetyl-1-[2-[cyclopropyl-[2-[(2-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazol-5-yl]-2-cyclopropylacetamide?

N-[3-acetyl-1-[2-[cyclopropyl-[2-[(2-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazol-5-yl]-2-cyclopropylacetamide has a molecular weight of 533.60 g/mol, XLogP of 3.73, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-acetyl-1-[2-[cyclopropyl-[2-[(2-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazol-5-yl]-2-cyclopropylacetamide is sourced from PubChem (CID 170074528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).