N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide

C20H21F2N3O6 — CID 140703548

IUPACN-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide
SMILESCC1(C)Cc2ccc(C(=O)Nc3ccn(C4O[C@H](CO)[C@@H](O)C4(F)F)c(=O)n3)cc2O1
InChIInChI=1S/C20H21F2N3O6/c1-19(2)8-11-4-3-10(7-12(11)31-19)16(28)23-14-5-6-25(18(29)24-14)17-20(21,22)15(27)13(9-26)30-17/h3-7,13,15,17,26-27H,8-9H2,1-2H3,(H,23,24,28,29)/t13-,15-,17?/m1/s1
InChIKeyAOZMTRCHHLVEAX-KQSHLBLPSA-N
MW437.40 g/mol
LogP1.10
Rot. Bonds4

About N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide

N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide (PubChem CID 140703548) has the molecular formula C20H21F2N3O6 and a molecular weight of 437.40 g/mol. Its IUPAC name is N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide.

Molecular Properties

Compound NameN-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide
PubChem CID140703548
Molecular FormulaC20H21F2N3O6
Molecular Weight437.40 g/mol
Exact Mass437.14
IUPAC NameN-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide
SMILESCC1(C)Cc2ccc(C(=O)Nc3ccn(C4O[C@H](CO)[C@@H](O)C4(F)F)c(=O)n3)cc2O1
InChIInChI=1S/C20H21F2N3O6/c1-19(2)8-11-4-3-10(7-12(11)31-19)16(28)23-14-5-6-25(18(29)24-14)17-20(21,22)15(27)13(9-26)30-17/h3-7,13,15,17,26-27H,8-9H2,1-2H3,(H,23,24,28,29)/t13-,15-,17?/m1/s1
InChIKeyAOZMTRCHHLVEAX-KQSHLBLPSA-N
XLogP1.10
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide with MolForge

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Related Compounds

N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxamide
CID 140703565
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4-dihydro-2H-chromene-7-carboxamide
CID 90436326
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 118356552
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 90428244
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methyl-1,3-benzodioxole-5-carboxamide
CID 140703537
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 157055098
6-bromo-N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]naphthalene-2-carboxamide
CID 126715340
N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59567436
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-6-methylpyridine-3-carboxamide
CID 151650088
N-[1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
CID 144625625
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,5-dimethoxy-4-methylbenzamide
CID 161308062
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3-methoxy-5-methylbenzamide
CID 161308061

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide?
The IUPAC name of N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide (CID 140703548) is N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide.
What is the SMILES notation for N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide?
The canonical SMILES for N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide is CC1(C)Cc2ccc(C(=O)Nc3ccn(C4O[C@H](CO)[C@@H](O)C4(F)F)c(=O)n3)cc2O1.
What is the InChIKey of N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide?
The InChIKey is AOZMTRCHHLVEAX-KQSHLBLPSA-N. The full InChI is InChI=1S/C20H21F2N3O6/c1-19(2)8-11-4-3-10(7-12(11)31-19)16(28)23-14-5-6-25(18(29)24-14)17-20(21,22)15(27)13(9-26)30-17/h3-7,13,15,17,26-27H,8-9H2,1-2H3,(H,23,24,28,29)/t13-,15-,17?/m1/s1.
What are the key properties of N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide?
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide has a molecular weight of 437.40 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide is sourced from PubChem (CID 140703548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).