7-chloro-1-[2-[[2-[(3-chloro-2,6-difluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide

C22H19Cl2F2N5O3 — CID 147245402

About 7-chloro-1-[2-[[2-[(3-chloro-2,6-difluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide

7-chloro-1-[2-[[2-[(3-chloro-2,6-difluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 147245402) has the molecular formula C22H19Cl2F2N5O3 and a molecular weight of 510.33 g/mol. Its IUPAC name is 7-chloro-1-[2-[[2-[(3-chloro-2,6-difluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-1-[2-[[2-[(3-chloro-2,6-difluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide
• PubChem CID: 147245402
• Molecular Formula: C22H19Cl2F2N5O3
• Molecular Weight: 510.33 g/mol
• Exact Mass: 509.08
• IUPAC Name: 7-chloro-1-[2-[[2-[(3-chloro-2,6-difluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N(CC(=O)NCc2c(F)ccc(Cl)c2F)C2CC2)c2c(Cl)cccc12
• InChI: InChI=1S/C22H19Cl2F2N5O3/c23-14-6-7-16(25)13(19(14)26)8-28-17(32)9-30(11-4-5-11)18(33)10-31-21-12(2-1-3-15(21)24)20(29-31)22(27)34/h1-3,6-7,11H,4-5,8-10H2,(H2,27,34)(H,28,32)
• InChIKey: CLPHBXOWROJWLK-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 110.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.33
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[2-[[2-[(3-chloro-2,6-difluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide?

The IUPAC name of 7-chloro-1-[2-[[2-[(3-chloro-2,6-difluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide (CID 147245402) is 7-chloro-1-[2-[[2-[(3-chloro-2,6-difluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide.

What is the SMILES notation for 7-chloro-1-[2-[[2-[(3-chloro-2,6-difluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide?

The canonical SMILES for 7-chloro-1-[2-[[2-[(3-chloro-2,6-difluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N(CC(=O)NCc2c(F)ccc(Cl)c2F)C2CC2)c2c(Cl)cccc12.

What is the InChIKey of 7-chloro-1-[2-[[2-[(3-chloro-2,6-difluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide?

The InChIKey is CLPHBXOWROJWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F2N5O3/c23-14-6-7-16(25)13(19(14)26)8-28-17(32)9-30(11-4-5-11)18(33)10-31-21-12(2-1-3-15(21)24)20(29-31)22(27)34/h1-3,6-7,11H,4-5,8-10H2,(H2,27,34)(H,28,32).

What are the key properties of 7-chloro-1-[2-[[2-[(3-chloro-2,6-difluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide?

7-chloro-1-[2-[[2-[(3-chloro-2,6-difluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 510.33 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-[2-[[2-[(3-chloro-2,6-difluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 147245402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).