tert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]carbamate

C27H30ClFN6O5 — CID 130324942

IUPACtert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(C(N)=O)nn(CC(=O)N(CC(=O)NCc3cccc(Cl)c3F)C3CC3)c2c1
InChIInChI=1S/C27H30ClFN6O5/c1-27(2,3)40-26(39)32-16-7-10-18-20(11-16)35(33-24(18)25(30)38)14-22(37)34(17-8-9-17)13-21(36)31-12-15-5-4-6-19(28)23(15)29/h4-7,10-11,17H,8-9,12-14H2,1-3H3,(H2,30,38)(H,31,36)(H,32,39)
InChIKeyMDQVVZODJSXXAE-UHFFFAOYSA-N
MW573.03 g/mol
LogP3.58
Rot. Bonds9

About tert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]carbamate

tert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]carbamate (PubChem CID 130324942) has the molecular formula C27H30ClFN6O5 and a molecular weight of 573.03 g/mol. Its IUPAC name is tert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]carbamate
PubChem CID130324942
Molecular FormulaC27H30ClFN6O5
Molecular Weight573.03 g/mol
Exact Mass572.20
IUPAC Nametert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(C(N)=O)nn(CC(=O)N(CC(=O)NCc3cccc(Cl)c3F)C3CC3)c2c1
InChIInChI=1S/C27H30ClFN6O5/c1-27(2,3)40-26(39)32-16-7-10-18-20(11-16)35(33-24(18)25(30)38)14-22(37)34(17-8-9-17)13-21(36)31-12-15-5-4-6-19(28)23(15)29/h4-7,10-11,17H,8-9,12-14H2,1-3H3,(H2,30,38)(H,31,36)(H,32,39)
InChIKeyMDQVVZODJSXXAE-UHFFFAOYSA-N
XLogP3.58
TPSA148.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.03
LogP ≤ 53.58
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-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]carbamate?
The IUPAC name of tert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]carbamate (CID 130324942) is tert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2c(C(N)=O)nn(CC(=O)N(CC(=O)NCc3cccc(Cl)c3F)C3CC3)c2c1.
What is the InChIKey of tert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]carbamate?
The InChIKey is MDQVVZODJSXXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6O5/c1-27(2,3)40-26(39)32-16-7-10-18-20(11-16)35(33-24(18)25(30)38)14-22(37)34(17-8-9-17)13-21(36)31-12-15-5-4-6-19(28)23(15)29/h4-7,10-11,17H,8-9,12-14H2,1-3H3,(H2,30,38)(H,31,36)(H,32,39).
What are the key properties of tert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]carbamate?
tert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]carbamate has a molecular weight of 573.03 g/mol, XLogP of 3.58, 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-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]carbamate is sourced from PubChem (CID 130324942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).