5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[(3S)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide

C21H22F2N4O5 — CID 163380769

IUPAC5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[(3S)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3ccnn3CC(F)F)cc2c1C(=O)N[C@]1(CO)CCNC1=O
InChIInChI=1S/C21H22F2N4O5/c1-12-18(19(29)26-21(11-28)5-7-24-20(21)30)15-8-14(2-3-16(15)32-12)31-10-13-4-6-25-27(13)9-17(22)23/h2-4,6,8,17,28H,5,7,9-11H2,1H3,(H,24,30)(H,26,29)/t21-/m0/s1
InChIKeyHEDKINHRBPGXRL-NRFANRHFSA-N
MW448.43 g/mol
LogP1.76
Rot. Bonds8

About 5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[(3S)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide

5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[(3S)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide (PubChem CID 163380769) has the molecular formula C21H22F2N4O5 and a molecular weight of 448.43 g/mol. Its IUPAC name is 5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[(3S)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[(3S)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide
PubChem CID163380769
Molecular FormulaC21H22F2N4O5
Molecular Weight448.43 g/mol
Exact Mass448.16
IUPAC Name5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[(3S)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3ccnn3CC(F)F)cc2c1C(=O)N[C@]1(CO)CCNC1=O
InChIInChI=1S/C21H22F2N4O5/c1-12-18(19(29)26-21(11-28)5-7-24-20(21)30)15-8-14(2-3-16(15)32-12)31-10-13-4-6-25-27(13)9-17(22)23/h2-4,6,8,17,28H,5,7,9-11H2,1H3,(H,24,30)(H,26,29)/t21-/m0/s1
InChIKeyHEDKINHRBPGXRL-NRFANRHFSA-N
XLogP1.76
TPSA118.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[(3S)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[(3S)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide (CID 163380769) is 5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[(3S)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[(3S)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[(3S)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide is Cc1oc2ccc(OCc3ccnn3CC(F)F)cc2c1C(=O)N[C@]1(CO)CCNC1=O.
What is the InChIKey of 5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[(3S)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide?
The InChIKey is HEDKINHRBPGXRL-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22F2N4O5/c1-12-18(19(29)26-21(11-28)5-7-24-20(21)30)15-8-14(2-3-16(15)32-12)31-10-13-4-6-25-27(13)9-17(22)23/h2-4,6,8,17,28H,5,7,9-11H2,1H3,(H,24,30)(H,26,29)/t21-/m0/s1.
What are the key properties of 5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[(3S)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide?
5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[(3S)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide has a molecular weight of 448.43 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[(3S)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163380769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).