ethyl 3-[[(2S)-2-[[1-[(4-cyano-2-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]cyclobutane-1-carboxylate

C29H32FN5O4 — CID 58124200

IUPACethyl 3-[[(2S)-2-[[1-[(4-cyano-2-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(NC(=O)[C@@H](NC(=O)c2nn(Cc3ccc(C#N)cc3F)c3ccccc23)C(C)(C)C)C1
InChIInChI=1S/C29H32FN5O4/c1-5-39-28(38)19-13-20(14-19)32-27(37)25(29(2,3)4)33-26(36)24-21-8-6-7-9-23(21)35(34-24)16-18-11-10-17(15-31)12-22(18)30/h6-12,19-20,25H,5,13-14,16H2,1-4H3,(H,32,37)(H,33,36)/t19?,20?,25-/m1/s1
InChIKeyRGIYZRGOOYIQLJ-OZTQUORISA-N
MW533.60 g/mol
LogP3.70
Rot. Bonds8

About ethyl 3-[[(2S)-2-[[1-[(4-cyano-2-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]cyclobutane-1-carboxylate

ethyl 3-[[(2S)-2-[[1-[(4-cyano-2-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]cyclobutane-1-carboxylate (PubChem CID 58124200) has the molecular formula C29H32FN5O4 and a molecular weight of 533.60 g/mol. Its IUPAC name is ethyl 3-[[(2S)-2-[[1-[(4-cyano-2-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[(2S)-2-[[1-[(4-cyano-2-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]cyclobutane-1-carboxylate
PubChem CID58124200
Molecular FormulaC29H32FN5O4
Molecular Weight533.60 g/mol
Exact Mass533.24
IUPAC Nameethyl 3-[[(2S)-2-[[1-[(4-cyano-2-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(NC(=O)[C@@H](NC(=O)c2nn(Cc3ccc(C#N)cc3F)c3ccccc23)C(C)(C)C)C1
InChIInChI=1S/C29H32FN5O4/c1-5-39-28(38)19-13-20(14-19)32-27(37)25(29(2,3)4)33-26(36)24-21-8-6-7-9-23(21)35(34-24)16-18-11-10-17(15-31)12-22(18)30/h6-12,19-20,25H,5,13-14,16H2,1-4H3,(H,32,37)(H,33,36)/t19?,20?,25-/m1/s1
InChIKeyRGIYZRGOOYIQLJ-OZTQUORISA-N
XLogP3.70
TPSA126.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4-cyano-2-methoxyphenyl)methyl]-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 143855945
1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-3-oxocyclopentyl]amino]butan-2-yl]indazole-3-carboxamide
CID 58124254
1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(3R)-5-oxopyrrolidin-3-yl]amino]butan-2-yl]indazole-3-carboxamide
CID 70795497
1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-3-oxocyclopentyl]amino]butan-2-yl]-6-fluoroindazole-3-carboxamide
CID 58124749
1-(3-aminopropyl)-N-[1-(cyclobutylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969536
1-[(2,4-difluorophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(3-oxopiperazin-1-yl)ethylamino]butan-2-yl]indazole-3-carboxamide
CID 58124560
1-(5-amino-5-oxopentyl)-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969741
1-[(4-cyanophenyl)methyl]-N-[1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 143855841
1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)butan-2-yl]indazole-3-carboxamide
CID 58124229
N-[(2S)-3,3-dimethyl-1-oxo-1-[(5-oxopyrrolidin-2-yl)amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 70795496
N-[3,3-dimethyl-1-oxo-1-[(1-oxothiolan-3-yl)amino]butan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide
CID 143855213
1-[(4-amino-2-fluorophenyl)methyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide
CID 89148502

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S)-2-[[1-[(4-cyano-2-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 3-[[(2S)-2-[[1-[(4-cyano-2-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]cyclobutane-1-carboxylate (CID 58124200) is ethyl 3-[[(2S)-2-[[1-[(4-cyano-2-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 3-[[(2S)-2-[[1-[(4-cyano-2-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 3-[[(2S)-2-[[1-[(4-cyano-2-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]cyclobutane-1-carboxylate is CCOC(=O)C1CC(NC(=O)[C@@H](NC(=O)c2nn(Cc3ccc(C#N)cc3F)c3ccccc23)C(C)(C)C)C1.
What is the InChIKey of ethyl 3-[[(2S)-2-[[1-[(4-cyano-2-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]cyclobutane-1-carboxylate?
The InChIKey is RGIYZRGOOYIQLJ-OZTQUORISA-N. The full InChI is InChI=1S/C29H32FN5O4/c1-5-39-28(38)19-13-20(14-19)32-27(37)25(29(2,3)4)33-26(36)24-21-8-6-7-9-23(21)35(34-24)16-18-11-10-17(15-31)12-22(18)30/h6-12,19-20,25H,5,13-14,16H2,1-4H3,(H,32,37)(H,33,36)/t19?,20?,25-/m1/s1.
What are the key properties of ethyl 3-[[(2S)-2-[[1-[(4-cyano-2-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]cyclobutane-1-carboxylate?
ethyl 3-[[(2S)-2-[[1-[(4-cyano-2-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]cyclobutane-1-carboxylate has a molecular weight of 533.60 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2S)-2-[[1-[(4-cyano-2-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 58124200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).