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

C28H32ClFN6O5 — CID 130325038

IUPACtert-butyl N-[3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(N(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3ccccc32)C1
InChIInChI=1S/C28H32ClFN6O5/c1-28(2,3)41-27(40)33-17-11-18(12-17)35(14-22(37)32-13-16-7-6-9-20(29)24(16)30)23(38)15-36-21-10-5-4-8-19(21)25(34-36)26(31)39/h4-10,17-18H,11-15H2,1-3H3,(H2,31,39)(H,32,37)(H,33,40)
InChIKeyIMQPBHAEHISFLN-UHFFFAOYSA-N
MW587.05 g/mol
LogP3.13
Rot. Bonds9

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

tert-butyl N-[3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate (PubChem CID 130325038) has the molecular formula C28H32ClFN6O5 and a molecular weight of 587.05 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate
PubChem CID130325038
Molecular FormulaC28H32ClFN6O5
Molecular Weight587.05 g/mol
Exact Mass586.21
IUPAC Nametert-butyl N-[3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(N(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3ccccc32)C1
InChIInChI=1S/C28H32ClFN6O5/c1-28(2,3)41-27(40)33-17-11-18(12-17)35(14-22(37)32-13-16-7-6-9-20(29)24(16)30)23(38)15-36-21-10-5-4-8-19(21)25(34-36)26(31)39/h4-10,17-18H,11-15H2,1-3H3,(H2,31,39)(H,32,37)(H,33,40)
InChIKeyIMQPBHAEHISFLN-UHFFFAOYSA-N
XLogP3.13
TPSA148.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.05
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate (CID 130325038) is tert-butyl N-[3-[[2-(3-carbamoylindazol-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-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(N(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3ccccc32)C1.
What is the InChIKey of tert-butyl N-[3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate?
The InChIKey is IMQPBHAEHISFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN6O5/c1-28(2,3)41-27(40)33-17-11-18(12-17)35(14-22(37)32-13-16-7-6-9-20(29)24(16)30)23(38)15-36-21-10-5-4-8-19(21)25(34-36)26(31)39/h4-10,17-18H,11-15H2,1-3H3,(H2,31,39)(H,32,37)(H,33,40).
What are the key properties of tert-butyl N-[3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate?
tert-butyl N-[3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate has a molecular weight of 587.05 g/mol, XLogP of 3.13, 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-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate is sourced from PubChem (CID 130325038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).