tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroanilino]-3-oxopropan-2-yl]carbamate

C31H47FN4O4Si — CID 156779199

IUPACtert-butyl N-[(2S)-1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroanilino]-3-oxopropan-2-yl]carbamate
SMILESCc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C2CC2)C2CC2)cc1F
InChIInChI=1S/C31H47FN4O4Si/c1-19-26(20(2)36(35-19)18-39-15-16-41(6,7)8)24-14-13-23(17-25(24)32)33-29(37)28(34-30(38)40-31(3,4)5)27(21-9-10-21)22-11-12-22/h13-14,17,21-22,27-28H,9-12,15-16,18H2,1-8H3,(H,33,37)(H,34,38)/t28-/m0/s1
InChIKeyVXGXZGNNOWCXHF-NDEPHWFRSA-N
MW586.83 g/mol
LogP6.89
Rot. Bonds12

About tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroanilino]-3-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroanilino]-3-oxopropan-2-yl]carbamate (PubChem CID 156779199) has the molecular formula C31H47FN4O4Si and a molecular weight of 586.83 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroanilino]-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroanilino]-3-oxopropan-2-yl]carbamate
PubChem CID156779199
Molecular FormulaC31H47FN4O4Si
Molecular Weight586.83 g/mol
Exact Mass586.34
IUPAC Nametert-butyl N-[(2S)-1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroanilino]-3-oxopropan-2-yl]carbamate
SMILESCc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C2CC2)C2CC2)cc1F
InChIInChI=1S/C31H47FN4O4Si/c1-19-26(20(2)36(35-19)18-39-15-16-41(6,7)8)24-14-13-23(17-25(24)32)33-29(37)28(34-30(38)40-31(3,4)5)27(21-9-10-21)22-11-12-22/h13-14,17,21-22,27-28H,9-12,15-16,18H2,1-8H3,(H,33,37)(H,34,38)/t28-/m0/s1
InChIKeyVXGXZGNNOWCXHF-NDEPHWFRSA-N
XLogP6.89
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.83
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroanilino]-3-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroanilino]-3-oxopropan-2-yl]carbamate (CID 156779199) is tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroanilino]-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroanilino]-3-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroanilino]-3-oxopropan-2-yl]carbamate is Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C2CC2)C2CC2)cc1F.
What is the InChIKey of tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroanilino]-3-oxopropan-2-yl]carbamate?
The InChIKey is VXGXZGNNOWCXHF-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H47FN4O4Si/c1-19-26(20(2)36(35-19)18-39-15-16-41(6,7)8)24-14-13-23(17-25(24)32)33-29(37)28(34-30(38)40-31(3,4)5)27(21-9-10-21)22-11-12-22/h13-14,17,21-22,27-28H,9-12,15-16,18H2,1-8H3,(H,33,37)(H,34,38)/t28-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroanilino]-3-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroanilino]-3-oxopropan-2-yl]carbamate has a molecular weight of 586.83 g/mol, XLogP of 6.89, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroanilino]-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 156779199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).