1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(2-morpholin-4-yl-2-oxoethyl)indazole-3-carboxamide

C28H30ClFN6O5 — CID 147398885

About 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(2-morpholin-4-yl-2-oxoethyl)indazole-3-carboxamide

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(2-morpholin-4-yl-2-oxoethyl)indazole-3-carboxamide (PubChem CID 147398885) has the molecular formula C28H30ClFN6O5 and a molecular weight of 585.04 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(2-morpholin-4-yl-2-oxoethyl)indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(2-morpholin-4-yl-2-oxoethyl)indazole-3-carboxamide
• PubChem CID: 147398885
• Molecular Formula: C28H30ClFN6O5
• Molecular Weight: 585.04 g/mol
• Exact Mass: 584.20
• IUPAC Name: 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(2-morpholin-4-yl-2-oxoethyl)indazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(CC(=O)N3CCOCC3)cc12
• InChI: InChI=1S/C28H30ClFN6O5/c29-21-3-1-2-18(26(21)30)14-32-23(37)15-35(19-5-6-19)25(39)16-36-22-7-4-17(12-20(22)27(33-36)28(31)40)13-24(38)34-8-10-41-11-9-34/h1-4,7,12,19H,5-6,8-11,13-16H2,(H2,31,40)(H,32,37)
• InChIKey: DOISYEWYSKCTFL-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 139.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.04
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(2-morpholin-4-yl-2-oxoethyl)indazole-3-carboxamide (CID 147398885) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(2-morpholin-4-yl-2-oxoethyl)indazole-3-carboxamide.

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

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

What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(2-morpholin-4-yl-2-oxoethyl)indazole-3-carboxamide?

The InChIKey is DOISYEWYSKCTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN6O5/c29-21-3-1-2-18(26(21)30)14-32-23(37)15-35(19-5-6-19)25(39)16-36-22-7-4-17(12-20(22)27(33-36)28(31)40)13-24(38)34-8-10-41-11-9-34/h1-4,7,12,19H,5-6,8-11,13-16H2,(H2,31,40)(H,32,37).

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

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(2-morpholin-4-yl-2-oxoethyl)indazole-3-carboxamide has a molecular weight of 585.04 g/mol, XLogP of 1.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(2-morpholin-4-yl-2-oxoethyl)indazole-3-carboxamide is sourced from PubChem (CID 147398885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).