3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)indazole-5-carboxamide

C30H30ClFN6O4 — CID 138636265

About 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)indazole-5-carboxamide

3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)indazole-5-carboxamide (PubChem CID 138636265) has the molecular formula C30H30ClFN6O4 and a molecular weight of 593.06 g/mol. Its IUPAC name is 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)indazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)indazole-5-carboxamide
• PubChem CID: 138636265
• Molecular Formula: C30H30ClFN6O4
• Molecular Weight: 593.06 g/mol
• Exact Mass: 592.20
• IUPAC Name: 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)indazole-5-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)NCc3cccnc3)cc12
• InChI: InChI=1S/C30H30ClFN6O4/c1-18(2)37(16-26(40)34-15-22-7-4-8-24(31)28(22)32)27(41)17-38-25-10-9-21(12-23(25)29(36-38)19(3)39)30(42)35-14-20-6-5-11-33-13-20/h4-13,18H,14-17H2,1-3H3,(H,34,40)(H,35,42)
• InChIKey: AWGPTQFEYSBTDR-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 126.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.06
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)indazole-5-carboxamide?

The IUPAC name of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)indazole-5-carboxamide (CID 138636265) is 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)indazole-5-carboxamide.

What is the SMILES notation for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)indazole-5-carboxamide?

The canonical SMILES for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)indazole-5-carboxamide is CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)NCc3cccnc3)cc12.

What is the InChIKey of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)indazole-5-carboxamide?

The InChIKey is AWGPTQFEYSBTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN6O4/c1-18(2)37(16-26(40)34-15-22-7-4-8-24(31)28(22)32)27(41)17-38-25-10-9-21(12-23(25)29(36-38)19(3)39)30(42)35-14-20-6-5-11-33-13-20/h4-13,18H,14-17H2,1-3H3,(H,34,40)(H,35,42).

What are the key properties of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)indazole-5-carboxamide?

3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)indazole-5-carboxamide has a molecular weight of 593.06 g/mol, XLogP of 3.91, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)indazole-5-carboxamide is sourced from PubChem (CID 138636265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).