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

C23H33N5O5 — CID 162381683

IUPACtert-butyl (2R,4S)-4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESC#Cc1nn([C@H]2C[C@H](COC)N(C(=O)OC(C)(C)C)C2)c(N(C)C(=O)OC(C)(C)C)c1C#N
InChIInChI=1S/C23H33N5O5/c1-10-18-17(12-24)19(26(8)20(29)32-22(2,3)4)28(25-18)15-11-16(14-31-9)27(13-15)21(30)33-23(5,6)7/h1,15-16H,11,13-14H2,2-9H3/t15-,16+/m0/s1
InChIKeyFTZDCFHYULQZDX-JKSUJKDBSA-N
MW459.55 g/mol
LogP3.30
Rot. Bonds4

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

tert-butyl (2R,4S)-4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 162381683) has the molecular formula C23H33N5O5 and a molecular weight of 459.55 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
PubChem CID162381683
Molecular FormulaC23H33N5O5
Molecular Weight459.55 g/mol
Exact Mass459.25
IUPAC Nametert-butyl (2R,4S)-4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESC#Cc1nn([C@H]2C[C@H](COC)N(C(=O)OC(C)(C)C)C2)c(N(C)C(=O)OC(C)(C)C)c1C#N
InChIInChI=1S/C23H33N5O5/c1-10-18-17(12-24)19(26(8)20(29)32-22(2,3)4)28(25-18)15-11-16(14-31-9)27(13-15)21(30)33-23(5,6)7/h1,15-16H,11,13-14H2,2-9H3/t15-,16+/m0/s1
InChIKeyFTZDCFHYULQZDX-JKSUJKDBSA-N
XLogP3.30
TPSA109.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (2R,4S)-4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate (CID 162381683) is tert-butyl (2R,4S)-4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate is C#Cc1nn([C@H]2C[C@H](COC)N(C(=O)OC(C)(C)C)C2)c(N(C)C(=O)OC(C)(C)C)c1C#N.
What is the InChIKey of tert-butyl (2R,4S)-4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is FTZDCFHYULQZDX-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H33N5O5/c1-10-18-17(12-24)19(26(8)20(29)32-22(2,3)4)28(25-18)15-11-16(14-31-9)27(13-15)21(30)33-23(5,6)7/h1,15-16H,11,13-14H2,2-9H3/t15-,16+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 162381683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).