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

C22H32FN5O5 — CID 175411058

IUPACtert-butyl (2S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
SMILESC#Cc1nn(C2C[C@@H](CF)N(C(=O)OC(C)(C)C)C2)c(N(C)C(=O)OC(C)(C)C)c1C(N)=O
InChIInChI=1S/C22H32FN5O5/c1-9-15-16(17(24)29)18(26(8)19(30)32-21(2,3)4)28(25-15)14-10-13(11-23)27(12-14)20(31)33-22(5,6)7/h1,13-14H,10-12H2,2-8H3,(H2,24,29)/t13-,14?/m0/s1
InChIKeyGNGRVKADPSIWFP-LSLKUGRBSA-N
MW465.53 g/mol
LogP2.85
Rot. Bonds4

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

tert-butyl (2S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 175411058) has the molecular formula C22H32FN5O5 and a molecular weight of 465.53 g/mol. Its IUPAC name is tert-butyl (2S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
PubChem CID175411058
Molecular FormulaC22H32FN5O5
Molecular Weight465.53 g/mol
Exact Mass465.24
IUPAC Nametert-butyl (2S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
SMILESC#Cc1nn(C2C[C@@H](CF)N(C(=O)OC(C)(C)C)C2)c(N(C)C(=O)OC(C)(C)C)c1C(N)=O
InChIInChI=1S/C22H32FN5O5/c1-9-15-16(17(24)29)18(26(8)19(30)32-21(2,3)4)28(25-15)14-10-13(11-23)27(12-14)20(31)33-22(5,6)7/h1,13-14H,10-12H2,2-8H3,(H2,24,29)/t13-,14?/m0/s1
InChIKeyGNGRVKADPSIWFP-LSLKUGRBSA-N
XLogP2.85
TPSA119.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (2S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate is C#Cc1nn(C2C[C@@H](CF)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 (2S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is GNGRVKADPSIWFP-LSLKUGRBSA-N. The full InChI is InChI=1S/C22H32FN5O5/c1-9-15-16(17(24)29)18(26(8)19(30)32-21(2,3)4)28(25-15)14-10-13(11-23)27(12-14)20(31)33-22(5,6)7/h1,13-14H,10-12H2,2-8H3,(H2,24,29)/t13-,14?/m0/s1.
What are the key properties of tert-butyl (2S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 465.53 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 175411058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).