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

C22H30FN5O4 — CID 175411043

IUPACtert-butyl 4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
SMILESC#Cc1nn(C2CC(CF)N(C(=O)OC(C)(C)C)C2)c(N(C)C(=O)OC(C)(C)C)c1C#N
InChIInChI=1S/C22H30FN5O4/c1-9-17-16(12-24)18(26(8)19(29)31-21(2,3)4)28(25-17)15-10-14(11-23)27(13-15)20(30)32-22(5,6)7/h1,14-15H,10-11,13H2,2-8H3
InChIKeyIZJIGHNVWMEFJP-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.63
Rot. Bonds3

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

tert-butyl 4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 175411043) has the molecular formula C22H30FN5O4 and a molecular weight of 447.51 g/mol. Its IUPAC name is tert-butyl 4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
PubChem CID175411043
Molecular FormulaC22H30FN5O4
Molecular Weight447.51 g/mol
Exact Mass447.23
IUPAC Nametert-butyl 4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
SMILESC#Cc1nn(C2CC(CF)N(C(=O)OC(C)(C)C)C2)c(N(C)C(=O)OC(C)(C)C)c1C#N
InChIInChI=1S/C22H30FN5O4/c1-9-17-16(12-24)18(26(8)19(29)31-21(2,3)4)28(25-17)15-10-14(11-23)27(13-15)20(30)32-22(5,6)7/h1,14-15H,10-11,13H2,2-8H3
InChIKeyIZJIGHNVWMEFJP-UHFFFAOYSA-N
XLogP3.63
TPSA100.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.63
H-Bond Donors ≤ 50
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 4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate (CID 175411043) is tert-butyl 4-[4-cyano-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 4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate is C#Cc1nn(C2CC(CF)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 4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is IZJIGHNVWMEFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O4/c1-9-17-16(12-24)18(26(8)19(29)31-21(2,3)4)28(25-17)15-10-14(11-23)27(13-15)20(30)32-22(5,6)7/h1,14-15H,10-11,13H2,2-8H3.
What are the key properties of tert-butyl 4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl 4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 447.51 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 175411043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).