4-(1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl)-5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-2-methyl-1-benzofuran-3-carboxamide

C20H22F2N4O5 — CID 175480321

IUPAC4-(1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl)-5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-2-methyl-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3ccnn3CC(F)F)c(C(C)(CO)C(N)=O)c2c1C(N)=O
InChIInChI=1S/C20H22F2N4O5/c1-10-15(18(23)28)16-12(31-10)3-4-13(17(16)20(2,9-27)19(24)29)30-8-11-5-6-25-26(11)7-14(21)22/h3-6,14,27H,7-9H2,1-2H3,(H2,23,28)(H2,24,29)
InChIKeyQOHIENUEFZEVMI-UHFFFAOYSA-N
MW436.42 g/mol
LogP1.62
Rot. Bonds9

About 4-(1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl)-5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-2-methyl-1-benzofuran-3-carboxamide

4-(1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl)-5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-2-methyl-1-benzofuran-3-carboxamide (PubChem CID 175480321) has the molecular formula C20H22F2N4O5 and a molecular weight of 436.42 g/mol. Its IUPAC name is 4-(1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl)-5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-2-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name4-(1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl)-5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-2-methyl-1-benzofuran-3-carboxamide
PubChem CID175480321
Molecular FormulaC20H22F2N4O5
Molecular Weight436.42 g/mol
Exact Mass436.16
IUPAC Name4-(1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl)-5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-2-methyl-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3ccnn3CC(F)F)c(C(C)(CO)C(N)=O)c2c1C(N)=O
InChIInChI=1S/C20H22F2N4O5/c1-10-15(18(23)28)16-12(31-10)3-4-13(17(16)20(2,9-27)19(24)29)30-8-11-5-6-25-26(11)7-14(21)22/h3-6,14,27H,7-9H2,1-2H3,(H2,23,28)(H2,24,29)
InChIKeyQOHIENUEFZEVMI-UHFFFAOYSA-N
XLogP1.62
TPSA146.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl)-5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-2-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 4-(1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl)-5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-2-methyl-1-benzofuran-3-carboxamide (CID 175480321) is 4-(1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl)-5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-2-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 4-(1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl)-5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-2-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 4-(1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl)-5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-2-methyl-1-benzofuran-3-carboxamide is Cc1oc2ccc(OCc3ccnn3CC(F)F)c(C(C)(CO)C(N)=O)c2c1C(N)=O.
What is the InChIKey of 4-(1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl)-5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-2-methyl-1-benzofuran-3-carboxamide?
The InChIKey is QOHIENUEFZEVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O5/c1-10-15(18(23)28)16-12(31-10)3-4-13(17(16)20(2,9-27)19(24)29)30-8-11-5-6-25-26(11)7-14(21)22/h3-6,14,27H,7-9H2,1-2H3,(H2,23,28)(H2,24,29).
What are the key properties of 4-(1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl)-5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-2-methyl-1-benzofuran-3-carboxamide?
4-(1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl)-5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-2-methyl-1-benzofuran-3-carboxamide has a molecular weight of 436.42 g/mol, XLogP of 1.62, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl)-5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-2-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 175480321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).