tert-butyl N-[3-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate

C29H34ClFN6O5 — CID 163411058

About tert-butyl N-[3-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate

tert-butyl N-[3-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate (PubChem CID 163411058) has the molecular formula C29H34ClFN6O5 and a molecular weight of 601.08 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate
• PubChem CID: 163411058
• Molecular Formula: C29H34ClFN6O5
• Molecular Weight: 601.08 g/mol
• Exact Mass: 600.23
• IUPAC Name: tert-butyl N-[3-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate
• SMILES: Cc1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC(NC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C29H34ClFN6O5/c1-16-8-9-22-20(10-16)26(27(32)40)35-37(22)15-24(39)36(19-11-18(12-19)34-28(41)42-29(2,3)4)14-23(38)33-13-17-6-5-7-21(30)25(17)31/h5-10,18-19H,11-15H2,1-4H3,(H2,32,40)(H,33,38)(H,34,41)
• InChIKey: AANDTGYMWXKJAD-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 148.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.08
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate (CID 163411058) is tert-butyl N-[3-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate is Cc1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC(NC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl N-[3-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate?

The InChIKey is AANDTGYMWXKJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN6O5/c1-16-8-9-22-20(10-16)26(27(32)40)35-37(22)15-24(39)36(19-11-18(12-19)34-28(41)42-29(2,3)4)14-23(38)33-13-17-6-5-7-21(30)25(17)31/h5-10,18-19H,11-15H2,1-4H3,(H2,32,40)(H,33,38)(H,34,41).

What are the key properties of tert-butyl N-[3-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate?

tert-butyl N-[3-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate has a molecular weight of 601.08 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate is sourced from PubChem (CID 163411058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).