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

C39H50ClN9O6Si — CID 140785127

IUPACbenzyl 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
SMILESCC(NC(=O)c1c(NC(=O)OC(C)(C)C)nn2cccnc12)c1cc(Cl)c2cn(COCC[Si](C)(C)C)nc2c1N1CC[C@H](NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C39H50ClN9O6Si/c1-25(42-36(50)31-34(44-38(52)55-39(2,3)4)46-49-16-11-15-41-35(31)49)28-20-30(40)29-22-48(24-53-18-19-56(5,6)7)45-32(29)33(28)47-17-14-27(21-47)43-37(51)54-23-26-12-9-8-10-13-26/h8-13,15-16,20,22,25,27H,14,17-19,21,23-24H2,1-7H3,(H,42,50)(H,43,51)(H,44,46,52)/t25?,27-/m0/s1
InChIKeyPWTAGPDMRLXIFX-GPNIZQGCSA-N
MW804.43 g/mol
LogP7.39
Rot. Bonds13

About 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

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 (PubChem CID 140785127) has the molecular formula C39H50ClN9O6Si and a molecular weight of 804.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID140785127
Molecular FormulaC39H50ClN9O6Si
Molecular Weight804.43 g/mol
Exact Mass803.33
IUPAC Namebenzyl 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
SMILESCC(NC(=O)c1c(NC(=O)OC(C)(C)C)nn2cccnc12)c1cc(Cl)c2cn(COCC[Si](C)(C)C)nc2c1N1CC[C@H](NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C39H50ClN9O6Si/c1-25(42-36(50)31-34(44-38(52)55-39(2,3)4)46-49-16-11-15-41-35(31)49)28-20-30(40)29-22-48(24-53-18-19-56(5,6)7)45-32(29)33(28)47-17-14-27(21-47)43-37(51)54-23-26-12-9-8-10-13-26/h8-13,15-16,20,22,25,27H,14,17-19,21,23-24H2,1-7H3,(H,42,50)(H,43,51)(H,44,46,52)/t25?,27-/m0/s1
InChIKeyPWTAGPDMRLXIFX-GPNIZQGCSA-N
XLogP7.39
TPSA166.24 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.43
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl N-[3-[[1-(5-cyano-2-pyridinyl)pyrrolidin-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate
CID 141397022
benzyl N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]pentyl]carbamate
CID 166376476
benzyl 2,3,5-trifluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
CID 87680496
benzyl 9-cyclopropyl-3-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-6-oxopyrido[1,2-a]pyrimidine-7-carboxylate
CID 10839748
tert-butyl 5-[[4-chloro-6-[1-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-1H-indazol-7-yl]oxy]pentanoate
CID 153053645
tert-butyl N-[1-[2-[[4-(2-chloro-6-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate
CID 89456338
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
2-amino-N-[1-[8-chloro-5-[(3S)-3-hydroxypiperidin-1-yl]imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 146232796
2-amino-N-[1-[7-(3-aminopropoxy)-4-chloro-1H-indazol-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129097666
tert-butyl N-[(3R)-1-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)pyrrolidin-3-yl]carbamate
CID 95394761
tert-butyl 4-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxycarbonylamino)piperidine-1-carboxylate
CID 140672940

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(NC(=O)c1c(NC(=O)OC(C)(C)C)nn2cccnc12)c1cc(Cl)c2cn(COCC[Si](C)(C)C)nc2c1N1CC[C@H](NC(=O)OCc2ccccc2)C1.
What is the InChIKey of 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?
The InChIKey is PWTAGPDMRLXIFX-GPNIZQGCSA-N. The full InChI is InChI=1S/C39H50ClN9O6Si/c1-25(42-36(50)31-34(44-38(52)55-39(2,3)4)46-49-16-11-15-41-35(31)49)28-20-30(40)29-22-48(24-53-18-19-56(5,6)7)45-32(29)33(28)47-17-14-27(21-47)43-37(51)54-23-26-12-9-8-10-13-26/h8-13,15-16,20,22,25,27H,14,17-19,21,23-24H2,1-7H3,(H,42,50)(H,43,51)(H,44,46,52)/t25?,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 804.43 g/mol, XLogP of 7.39, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140785127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).