methyl 1-[4-chloro-6-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-7-yl]pyrrolidine-3-carboxylate

C33H46ClN8O6Si+ — CID 153318009

IUPACmethyl 1-[4-chloro-6-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-7-yl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C2=C(C(C)NC(=O)c3c(NC(=O)OC(C)(C)C)nn4cccnc34)C=C(Cl)C3C=[N+](COCC[Si](C)(C)C)N=C23)C1
InChIInChI=1S/C33H45ClN8O6Si/c1-20(36-30(43)25-28(37-32(45)48-33(2,3)4)39-42-12-9-11-35-29(25)42)22-16-24(34)23-18-41(19-47-14-15-49(6,7)8)38-26(23)27(22)40-13-10-21(17-40)31(44)46-5/h9,11-12,16,18,20-21,23H,10,13-15,17,19H2,1-8H3,(H-,36,37,39,43,45)/p+1
InChIKeyUIEKOGFPRSAWIM-UHFFFAOYSA-O
MW714.32 g/mol
LogP4.46
Rot. Bonds11

About methyl 1-[4-chloro-6-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-7-yl]pyrrolidine-3-carboxylate

methyl 1-[4-chloro-6-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-7-yl]pyrrolidine-3-carboxylate (PubChem CID 153318009) has the molecular formula C33H46ClN8O6Si+ and a molecular weight of 714.32 g/mol. Its IUPAC name is methyl 1-[4-chloro-6-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-7-yl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-chloro-6-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-7-yl]pyrrolidine-3-carboxylate
PubChem CID153318009
Molecular FormulaC33H46ClN8O6Si+
Molecular Weight714.32 g/mol
Exact Mass713.30
IUPAC Namemethyl 1-[4-chloro-6-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-7-yl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C2=C(C(C)NC(=O)c3c(NC(=O)OC(C)(C)C)nn4cccnc34)C=C(Cl)C3C=[N+](COCC[Si](C)(C)C)N=C23)C1
InChIInChI=1S/C33H45ClN8O6Si/c1-20(36-30(43)25-28(37-32(45)48-33(2,3)4)39-42-12-9-11-35-29(25)42)22-16-24(34)23-18-41(19-47-14-15-49(6,7)8)38-26(23)27(22)40-13-10-21(17-40)31(44)46-5/h9,11-12,16,18,20-21,23H,10,13-15,17,19H2,1-8H3,(H-,36,37,39,43,45)/p+1
InChIKeyUIEKOGFPRSAWIM-UHFFFAOYSA-O
XLogP4.46
TPSA151.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.32
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 1-[4-chloro-6-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-7-yl]pyrrolidine-3-carboxylate with MolForge

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Related Compounds

benzyl N-[(3S)-1-[4-chloro-6-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]pyrrolidin-3-yl]carbamate
CID 140785127
tert-butyl N-[3-[[1-(5-cyano-2-pyridinyl)pyrrolidin-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate
CID 141397022
tert-butyl N-[3-[1-[8-chloro-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1-oxoisoquinolin-3-yl]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate
CID 123202778
tert-butyl N-[3-[[(1S)-1-[8-[(4-methoxyphenyl)methylamino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate
CID 118003868
tert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate
CID 118686645
tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-(1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-[1-oxo-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;methane
CID 158479090
tert-butyl N-[(1R)-1-[(3S)-1-pyridin-2-ylpiperidin-3-yl]ethyl]carbamate
CID 97086186
tert-butyl N-[5-(cyclopropylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamate
CID 176892917
tert-butyl N-[1-oxo-3-phenyl-1-[4-(pyridin-2-ylcarbamoyl)piperidin-1-yl]propan-2-yl]carbamate
CID 55970167
methyl (3S)-1-pyridin-2-ylpiperidine-3-carboxylate
CID 133326705
2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 134858884
ethane;methyl 1-(1-benzylpyrazol-3-yl)pyrrolidine-3-carboxylate
CID 145270847

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-chloro-6-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-7-yl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[4-chloro-6-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-7-yl]pyrrolidine-3-carboxylate (CID 153318009) is methyl 1-[4-chloro-6-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-7-yl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[4-chloro-6-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-7-yl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[4-chloro-6-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-7-yl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(C2=C(C(C)NC(=O)c3c(NC(=O)OC(C)(C)C)nn4cccnc34)C=C(Cl)C3C=[N+](COCC[Si](C)(C)C)N=C23)C1.
What is the InChIKey of methyl 1-[4-chloro-6-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-7-yl]pyrrolidine-3-carboxylate?
The InChIKey is UIEKOGFPRSAWIM-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H45ClN8O6Si/c1-20(36-30(43)25-28(37-32(45)48-33(2,3)4)39-42-12-9-11-35-29(25)42)22-16-24(34)23-18-41(19-47-14-15-49(6,7)8)38-26(23)27(22)40-13-10-21(17-40)31(44)46-5/h9,11-12,16,18,20-21,23H,10,13-15,17,19H2,1-8H3,(H-,36,37,39,43,45)/p+1.
What are the key properties of methyl 1-[4-chloro-6-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-7-yl]pyrrolidine-3-carboxylate?
methyl 1-[4-chloro-6-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-7-yl]pyrrolidine-3-carboxylate has a molecular weight of 714.32 g/mol, XLogP of 4.46, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-chloro-6-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-7-yl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 153318009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).