tert-butyl N-[(1R,2R,4S)-7-[5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate

C32H42Cl2FN7O4Si — CID 166027254

IUPACtert-butyl N-[(1R,2R,4S)-7-[5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
SMILESCn1c(N2[C@H]3CC[C@@H]2[C@H](NC(=O)OC(C)(C)C)C3)nc2c(c(-c3ccc4nn(CF)c(Cl)c4c3Cl)cn2COCC[Si](C)(C)C)c1=O
InChIInChI=1S/C32H42Cl2FN7O4Si/c1-32(2,3)46-31(44)36-22-14-18-8-11-23(22)42(18)30-37-28-24(29(43)39(30)4)20(15-40(28)17-45-12-13-47(5,6)7)19-9-10-21-25(26(19)33)27(34)41(16-35)38-21/h9-10,15,18,22-23H,8,11-14,16-17H2,1-7H3,(H,36,44)/t18-,22+,23+/m0/s1
InChIKeySNLJXYAMUSKFIP-CDNPAEQRSA-N
MW706.72 g/mol
LogP6.93
Rot. Bonds9

About tert-butyl N-[(1R,2R,4S)-7-[5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate

tert-butyl N-[(1R,2R,4S)-7-[5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate (PubChem CID 166027254) has the molecular formula C32H42Cl2FN7O4Si and a molecular weight of 706.72 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,4S)-7-[5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,4S)-7-[5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
PubChem CID166027254
Molecular FormulaC32H42Cl2FN7O4Si
Molecular Weight706.72 g/mol
Exact Mass705.24
IUPAC Nametert-butyl N-[(1R,2R,4S)-7-[5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
SMILESCn1c(N2[C@H]3CC[C@@H]2[C@H](NC(=O)OC(C)(C)C)C3)nc2c(c(-c3ccc4nn(CF)c(Cl)c4c3Cl)cn2COCC[Si](C)(C)C)c1=O
InChIInChI=1S/C32H42Cl2FN7O4Si/c1-32(2,3)46-31(44)36-22-14-18-8-11-23(22)42(18)30-37-28-24(29(43)39(30)4)20(15-40(28)17-45-12-13-47(5,6)7)19-9-10-21-25(26(19)33)27(34)41(16-35)38-21/h9-10,15,18,22-23H,8,11-14,16-17H2,1-7H3,(H,36,44)/t18-,22+,23+/m0/s1
InChIKeySNLJXYAMUSKFIP-CDNPAEQRSA-N
XLogP6.93
TPSA108.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.72
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1R,2R,4S)-7-[5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R,2R,4S)-7-[5-(5-chloro-3-methoxyquinoxalin-6-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
CID 153396995
tert-butyl N-[(1R,2S,3S,5S)-8-[7-(3,4-dichloro-2-methylindazol-5-yl)-2-(hydroxymethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 155673139
tert-butyl N-[1-[5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]azepan-4-yl]carbamate
CID 166027244
tert-butyl 8-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 153396990
tert-butyl N-[(1S,2R,4S)-7-[5-(4-chloro-2-ethyl-3-isocyanoindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2-bicyclo[2.2.1]heptanyl]carbamate
CID 166027174
tert-butyl 9-[5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 166027199
tert-butyl N-[8-[7-(5-chloro-2,3-dimethyl-4-oxoquinazolin-6-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 175800363
tert-butyl N-[(1R,2R)-7-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
CID 175618840
tert-butyl (3S)-4-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 166027150
tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 156673987
tert-butyl N-[(1R,5S)-8-[7-(4-chloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 156674008
[(1R,2R,4S)-7-[3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamic acid
CID 146307789

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,4S)-7-[5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R,4S)-7-[5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate (CID 166027254) is tert-butyl N-[(1R,2R,4S)-7-[5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,4S)-7-[5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,4S)-7-[5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate is Cn1c(N2[C@H]3CC[C@@H]2[C@H](NC(=O)OC(C)(C)C)C3)nc2c(c(-c3ccc4nn(CF)c(Cl)c4c3Cl)cn2COCC[Si](C)(C)C)c1=O.
What is the InChIKey of tert-butyl N-[(1R,2R,4S)-7-[5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?
The InChIKey is SNLJXYAMUSKFIP-CDNPAEQRSA-N. The full InChI is InChI=1S/C32H42Cl2FN7O4Si/c1-32(2,3)46-31(44)36-22-14-18-8-11-23(22)42(18)30-37-28-24(29(43)39(30)4)20(15-40(28)17-45-12-13-47(5,6)7)19-9-10-21-25(26(19)33)27(34)41(16-35)38-21/h9-10,15,18,22-23H,8,11-14,16-17H2,1-7H3,(H,36,44)/t18-,22+,23+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2R,4S)-7-[5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?
tert-butyl N-[(1R,2R,4S)-7-[5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate has a molecular weight of 706.72 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R,4S)-7-[5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate is sourced from PubChem (CID 166027254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).