[(2R,3S,4S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate

C22H27F2N3O5 — CID 176952371

IUPAC[(2R,3S,4S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(=O)OC(C)(C)C)CN[C@@H]1Cc1ccc(-c2cnn(C(F)F)c2)cc1
InChIInChI=1S/C22H27F2N3O5/c1-13(28)30-19-17(25-11-18(19)31-21(29)32-22(2,3)4)9-14-5-7-15(8-6-14)16-10-26-27(12-16)20(23)24/h5-8,10,12,17-20,25H,9,11H2,1-4H3/t17-,18+,19+/m1/s1
InChIKeyQXLKKUAKWIIGDN-QYZOEREBSA-N
MW451.47 g/mol
LogP3.71
Rot. Bonds6

About [(2R,3S,4S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate

[(2R,3S,4S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate (PubChem CID 176952371) has the molecular formula C22H27F2N3O5 and a molecular weight of 451.47 g/mol. Its IUPAC name is [(2R,3S,4S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate
PubChem CID176952371
Molecular FormulaC22H27F2N3O5
Molecular Weight451.47 g/mol
Exact Mass451.19
IUPAC Name[(2R,3S,4S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(=O)OC(C)(C)C)CN[C@@H]1Cc1ccc(-c2cnn(C(F)F)c2)cc1
InChIInChI=1S/C22H27F2N3O5/c1-13(28)30-19-17(25-11-18(19)31-21(29)32-22(2,3)4)9-14-5-7-15(8-6-14)16-10-26-27(12-16)20(23)24/h5-8,10,12,17-20,25H,9,11H2,1-4H3/t17-,18+,19+/m1/s1
InChIKeyQXLKKUAKWIIGDN-QYZOEREBSA-N
XLogP3.71
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate?
The IUPAC name of [(2R,3S,4S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate (CID 176952371) is [(2R,3S,4S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(=O)OC(C)(C)C)CN[C@@H]1Cc1ccc(-c2cnn(C(F)F)c2)cc1.
What is the InChIKey of [(2R,3S,4S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate?
The InChIKey is QXLKKUAKWIIGDN-QYZOEREBSA-N. The full InChI is InChI=1S/C22H27F2N3O5/c1-13(28)30-19-17(25-11-18(19)31-21(29)32-22(2,3)4)9-14-5-7-15(8-6-14)16-10-26-27(12-16)20(23)24/h5-8,10,12,17-20,25H,9,11H2,1-4H3/t17-,18+,19+/m1/s1.
What are the key properties of [(2R,3S,4S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate?
[(2R,3S,4S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate has a molecular weight of 451.47 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 176952371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).