tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate

C23H33F2N5O6 — CID 164780250

IUPACtert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
SMILESC#Cc1nn([C@H]2C[C@H](COC(F)F)N(C(=O)OC(C)(C)C)C2)c(N(C)C(=O)OC(C)(C)C)c1C(N)=O
InChIInChI=1S/C23H33F2N5O6/c1-9-15-16(17(26)31)18(28(8)20(32)35-22(2,3)4)30(27-15)13-10-14(12-34-19(24)25)29(11-13)21(33)36-23(5,6)7/h1,13-14,19H,10-12H2,2-8H3,(H2,26,31)/t13-,14+/m0/s1
InChIKeyHKZXOFSSUBBWFA-UONOGXRCSA-N
MW513.54 g/mol
LogP3.12
Rot. Bonds6

About tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 164780250) has the molecular formula C23H33F2N5O6 and a molecular weight of 513.54 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID164780250
Molecular FormulaC23H33F2N5O6
Molecular Weight513.54 g/mol
Exact Mass513.24
IUPAC Nametert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
SMILESC#Cc1nn([C@H]2C[C@H](COC(F)F)N(C(=O)OC(C)(C)C)C2)c(N(C)C(=O)OC(C)(C)C)c1C(N)=O
InChIInChI=1S/C23H33F2N5O6/c1-9-15-16(17(26)31)18(28(8)20(32)35-22(2,3)4)30(27-15)13-10-14(12-34-19(24)25)29(11-13)21(33)36-23(5,6)7/h1,13-14,19H,10-12H2,2-8H3,(H2,26,31)/t13-,14+/m0/s1
InChIKeyHKZXOFSSUBBWFA-UONOGXRCSA-N
XLogP3.12
TPSA129.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S,5R)-5-(1,1-difluoroethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162380897
CID 162381045
CID 162381045
tert-butyl (2S,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 162381190
3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162381226
1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162381702
1-[(3S,5R)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162381884
tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 164780091
tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(difluoromethyl)pyrrolidine-1-carboxylate
CID 164780207
Tert-butyl 4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 175411056
tert-butyl (2S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 175411058
3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162380816
tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate
CID 162380832

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate (CID 164780250) is tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate is C#Cc1nn([C@H]2C[C@H](COC(F)F)N(C(=O)OC(C)(C)C)C2)c(N(C)C(=O)OC(C)(C)C)c1C(N)=O.
What is the InChIKey of tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is HKZXOFSSUBBWFA-UONOGXRCSA-N. The full InChI is InChI=1S/C23H33F2N5O6/c1-9-15-16(17(26)31)18(28(8)20(32)35-22(2,3)4)30(27-15)13-10-14(12-34-19(24)25)29(11-13)21(33)36-23(5,6)7/h1,13-14,19H,10-12H2,2-8H3,(H2,26,31)/t13-,14+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 513.54 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164780250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).