N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide

C28H30ClFN6O5 — CID 139523446

About N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide

N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide (PubChem CID 139523446) has the molecular formula C28H30ClFN6O5 and a molecular weight of 585.04 g/mol. Its IUPAC name is N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide
• PubChem CID: 139523446
• Molecular Formula: C28H30ClFN6O5
• Molecular Weight: 585.04 g/mol
• Exact Mass: 584.20
• IUPAC Name: N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCOCC3)cc12
• InChI: InChI=1S/C28H30ClFN6O5/c1-17(37)27-21-13-19(32-28(40)34-9-11-41-12-10-34)5-8-23(21)36(33-27)16-25(39)35(20-6-7-20)15-24(38)31-14-18-3-2-4-22(29)26(18)30/h2-5,8,13,20H,6-7,9-12,14-16H2,1H3,(H,31,38)(H,32,40)
• InChIKey: XUZIEUUFMRTEHM-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 125.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.04
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide?

The IUPAC name of N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide (CID 139523446) is N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide.

What is the SMILES notation for N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide?

The canonical SMILES for N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide is CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCOCC3)cc12.

What is the InChIKey of N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide?

The InChIKey is XUZIEUUFMRTEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN6O5/c1-17(37)27-21-13-19(32-28(40)34-9-11-41-12-10-34)5-8-23(21)36(33-27)16-25(39)35(20-6-7-20)15-24(38)31-14-18-3-2-4-22(29)26(18)30/h2-5,8,13,20H,6-7,9-12,14-16H2,1H3,(H,31,38)(H,32,40).

What are the key properties of N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide?

N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide has a molecular weight of 585.04 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide is sourced from PubChem (CID 139523446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).