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

C22H29F2N5O4 — CID 164780104

IUPACtert-butyl (2R,4S)-2-(difluoromethyl)-4-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILES[C-]#[N+]c1c(C#C)nn([C@H]2C[C@H](C(F)F)N(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H29F2N5O4/c1-10-14-16(25-8)18(27(9)19(30)32-21(2,3)4)29(26-14)13-11-15(17(23)24)28(12-13)20(31)33-22(5,6)7/h1,13,15,17H,11-12H2,2-7,9H3/t13-,15+/m0/s1
InChIKeyLDGGZWBVBRLYMZ-DZGCQCFKSA-N
MW465.50 g/mol
LogP4.60
Rot. Bonds3

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

tert-butyl (2R,4S)-2-(difluoromethyl)-4-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 164780104) has the molecular formula C22H29F2N5O4 and a molecular weight of 465.50 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-(difluoromethyl)-4-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-(difluoromethyl)-4-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID164780104
Molecular FormulaC22H29F2N5O4
Molecular Weight465.50 g/mol
Exact Mass465.22
IUPAC Nametert-butyl (2R,4S)-2-(difluoromethyl)-4-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILES[C-]#[N+]c1c(C#C)nn([C@H]2C[C@H](C(F)F)N(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H29F2N5O4/c1-10-14-16(25-8)18(27(9)19(30)32-21(2,3)4)29(26-14)13-11-15(17(23)24)28(12-13)20(31)33-22(5,6)7/h1,13,15,17H,11-12H2,2-7,9H3/t13-,15+/m0/s1
InChIKeyLDGGZWBVBRLYMZ-DZGCQCFKSA-N
XLogP4.60
TPSA81.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-(difluoromethyl)-4-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-2-(difluoromethyl)-4-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 164780104) is tert-butyl (2R,4S)-2-(difluoromethyl)-4-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-2-(difluoromethyl)-4-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-2-(difluoromethyl)-4-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate is [C-]#[N+]c1c(C#C)nn([C@H]2C[C@H](C(F)F)N(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4S)-2-(difluoromethyl)-4-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is LDGGZWBVBRLYMZ-DZGCQCFKSA-N. The full InChI is InChI=1S/C22H29F2N5O4/c1-10-14-16(25-8)18(27(9)19(30)32-21(2,3)4)29(26-14)13-11-15(17(23)24)28(12-13)20(31)33-22(5,6)7/h1,13,15,17H,11-12H2,2-7,9H3/t13-,15+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-2-(difluoromethyl)-4-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-2-(difluoromethyl)-4-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 465.50 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-(difluoromethyl)-4-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164780104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).