tert-butyl 3-[2-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]ethyl]azetidine-1-carboxylate

C29H36ClN5O5S — CID 71768611

IUPACtert-butyl 3-[2-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]ethyl]azetidine-1-carboxylate
SMILESCNC(=O)c1c2cc(C3CC3)c(N(CCC3CN(C(=O)OC(C)(C)C)C3)S(C)(=O)=O)cc2nn1-c1ccc(Cl)cc1
InChIInChI=1S/C29H36ClN5O5S/c1-29(2,3)40-28(37)33-16-18(17-33)12-13-34(41(5,38)39)25-15-24-23(14-22(25)19-6-7-19)26(27(36)31-4)35(32-24)21-10-8-20(30)9-11-21/h8-11,14-15,18-19H,6-7,12-13,16-17H2,1-5H3,(H,31,36)
InChIKeyGABACYFBNICKCV-UHFFFAOYSA-N
MW602.16 g/mol
LogP4.94
Rot. Bonds8

About tert-butyl 3-[2-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]ethyl]azetidine-1-carboxylate

tert-butyl 3-[2-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]ethyl]azetidine-1-carboxylate (PubChem CID 71768611) has the molecular formula C29H36ClN5O5S and a molecular weight of 602.16 g/mol. Its IUPAC name is tert-butyl 3-[2-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]ethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]ethyl]azetidine-1-carboxylate
PubChem CID71768611
Molecular FormulaC29H36ClN5O5S
Molecular Weight602.16 g/mol
Exact Mass601.21
IUPAC Nametert-butyl 3-[2-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]ethyl]azetidine-1-carboxylate
SMILESCNC(=O)c1c2cc(C3CC3)c(N(CCC3CN(C(=O)OC(C)(C)C)C3)S(C)(=O)=O)cc2nn1-c1ccc(Cl)cc1
InChIInChI=1S/C29H36ClN5O5S/c1-29(2,3)40-28(37)33-16-18(17-33)12-13-34(41(5,38)39)25-15-24-23(14-22(25)19-6-7-19)26(27(36)31-4)35(32-24)21-10-8-20(30)9-11-21/h8-11,14-15,18-19H,6-7,12-13,16-17H2,1-5H3,(H,31,36)
InChIKeyGABACYFBNICKCV-UHFFFAOYSA-N
XLogP4.94
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.16
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-bromoethyl(methylsulfonyl)amino]-2-(4-chlorophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide
CID 86699003
2-(4-chlorophenyl)-5-cyclopropyl-6-[2-(3-hydroxyazetidin-1-yl)ethyl-methylsulfonylamino]-N-methylindazole-3-carboxamide
CID 71768584
tert-butyl N-[3-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-3-oxopropyl]carbamate
CID 67962379
6-[3-(cyclopropanecarbonylamino)propyl-methylsulfonylamino]-5-cyclopropyl-N-methyl-2-(4-methylphenyl)indazole-3-carboxamide
CID 69252324
2-(4-bromophenyl)-5-cyclopropyl-6-[3-(3-methoxypropanoylamino)propyl-methylsulfonylamino]-N-methylindazole-3-carboxamide
CID 69250184
2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[methylsulfonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]indazole-3-carboxamide
CID 56962453
2-(4-bromophenyl)-5-cyclopropyl-6-[ethyl(trifluoromethylsulfonyl)amino]-N-methylindazole-3-carboxamide
CID 56962854
1-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propan-2-ylcarbamoyl cyclopentanecarboxylate
CID 87428229
5-cyclopropyl-2-(4-fluorophenyl)-6-[2-hydroxyethyl-[methyl(methylidene)-λ4-sulfanyl]amino]-N-methylindazole-3-carboxamide
CID 87753082
2-(4-bromo-3-fluorophenyl)-5-cyclopropyl-6-(methanesulfonamido)-N-methylindazole-3-carboxamide
CID 56963170
ethyl (5R)-5-[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)indazol-6-yl]-5-methylsulfonylpent-2-enoate
CID 67962384
2-(4-bromophenyl)-5-cyclopropyl-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide;2-(4-bromophenyl)-5-cyclopropyl-6-(methanesulfonamido)-N-methylindazole-3-carboxamide;2-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]acetic acid;4-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]butanoyloxymethyl 2,2-dimethylpropanoate;2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]indazole-3-carboxamide;butan-2-yl 4-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]butanoate;ethyl 4-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]butanoate;phenyl 4-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]butanoate
CID 159028932

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]ethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]ethyl]azetidine-1-carboxylate (CID 71768611) is tert-butyl 3-[2-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]ethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]ethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]ethyl]azetidine-1-carboxylate is CNC(=O)c1c2cc(C3CC3)c(N(CCC3CN(C(=O)OC(C)(C)C)C3)S(C)(=O)=O)cc2nn1-c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 3-[2-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]ethyl]azetidine-1-carboxylate?
The InChIKey is GABACYFBNICKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O5S/c1-29(2,3)40-28(37)33-16-18(17-33)12-13-34(41(5,38)39)25-15-24-23(14-22(25)19-6-7-19)26(27(36)31-4)35(32-24)21-10-8-20(30)9-11-21/h8-11,14-15,18-19H,6-7,12-13,16-17H2,1-5H3,(H,31,36).
What are the key properties of tert-butyl 3-[2-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]ethyl]azetidine-1-carboxylate?
tert-butyl 3-[2-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]ethyl]azetidine-1-carboxylate has a molecular weight of 602.16 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 71768611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).