tert-butyl N-[2-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-cyclopropylamino]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]carbamate

C28H33ClFN5O4 — CID 158686442

IUPACtert-butyl N-[2-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-cyclopropylamino]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]carbamate
SMILESCc1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CCN(Cc1cccc(Cl)c1F)C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C28H33ClFN5O4/c1-17-8-11-22-20(14-17)25(26(31)37)32-35(22)16-23(36)34(19-9-10-19)13-12-33(27(38)39-28(2,3)4)15-18-6-5-7-21(29)24(18)30/h5-8,11,14,19H,9-10,12-13,15-16H2,1-4H3,(H2,31,37)
InChIKeyLSWAOXCSTBXPCN-UHFFFAOYSA-N
MW558.05 g/mol
LogP4.66
Rot. Bonds9

About tert-butyl N-[2-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-cyclopropylamino]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]carbamate

tert-butyl N-[2-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-cyclopropylamino]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]carbamate (PubChem CID 158686442) has the molecular formula C28H33ClFN5O4 and a molecular weight of 558.05 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-cyclopropylamino]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-cyclopropylamino]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]carbamate
PubChem CID158686442
Molecular FormulaC28H33ClFN5O4
Molecular Weight558.05 g/mol
Exact Mass557.22
IUPAC Nametert-butyl N-[2-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-cyclopropylamino]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]carbamate
SMILESCc1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CCN(Cc1cccc(Cl)c1F)C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C28H33ClFN5O4/c1-17-8-11-22-20(14-17)25(26(31)37)32-35(22)16-23(36)34(19-9-10-19)13-12-33(27(38)39-28(2,3)4)15-18-6-5-7-21(29)24(18)30/h5-8,11,14,19H,9-10,12-13,15-16H2,1-4H3,(H2,31,37)
InChIKeyLSWAOXCSTBXPCN-UHFFFAOYSA-N
XLogP4.66
TPSA110.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.05
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(methylamino)indazole-3-carboxamide
CID 130323110
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(3,3-dimethylbutanoylamino)indazole-3-carboxamide
CID 130325085
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclohexylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130299903
7-chloro-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide
CID 139507748
2-(3-acetyl-5-aminoindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
CID 130300230
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(2-oxo-2-pyrrolidin-2-ylethyl)indazole-3-carboxamide
CID 162076609
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2,2-dimethylpropyl)amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299832
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-piperidin-4-ylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130300094
1-[2-[[2-[(3-chloro-2-methylphenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide
CID 134192296
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(2-morpholin-4-yl-2-oxoethyl)indazole-3-carboxamide
CID 147398885
N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide
CID 134191924

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-cyclopropylamino]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-cyclopropylamino]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]carbamate (CID 158686442) is tert-butyl N-[2-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-cyclopropylamino]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-cyclopropylamino]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-cyclopropylamino]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]carbamate is Cc1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CCN(Cc1cccc(Cl)c1F)C(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-[2-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-cyclopropylamino]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]carbamate?
The InChIKey is LSWAOXCSTBXPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN5O4/c1-17-8-11-22-20(14-17)25(26(31)37)32-35(22)16-23(36)34(19-9-10-19)13-12-33(27(38)39-28(2,3)4)15-18-6-5-7-21(29)24(18)30/h5-8,11,14,19H,9-10,12-13,15-16H2,1-4H3,(H2,31,37).
What are the key properties of tert-butyl N-[2-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-cyclopropylamino]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]carbamate?
tert-butyl N-[2-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-cyclopropylamino]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]carbamate has a molecular weight of 558.05 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-cyclopropylamino]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 158686442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).