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

C21H19F2N3O6 — CID 162677212

IUPACN-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-6-methoxynaphthalene-2-carboxamide
SMILESCOc1ccc2cc(C(=O)Nc3ccn([C@@H]4O[C@H](CO)[C@@H](O)C4(F)F)c(=O)n3)ccc2c1
InChIInChI=1S/C21H19F2N3O6/c1-31-14-5-4-11-8-13(3-2-12(11)9-14)18(29)24-16-6-7-26(20(30)25-16)19-21(22,23)17(28)15(10-27)32-19/h2-9,15,17,19,27-28H,10H2,1H3,(H,24,25,29,30)/t15-,17-,19-/m1/s1
InChIKeyNFYBNWBNJXZMRV-SZVBFZGTSA-N
MW447.39 g/mol
LogP1.54
Rot. Bonds5

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

N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-6-methoxynaphthalene-2-carboxamide (PubChem CID 162677212) has the molecular formula C21H19F2N3O6 and a molecular weight of 447.39 g/mol. Its IUPAC name is N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-6-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-6-methoxynaphthalene-2-carboxamide
PubChem CID162677212
Molecular FormulaC21H19F2N3O6
Molecular Weight447.39 g/mol
Exact Mass447.12
IUPAC NameN-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-6-methoxynaphthalene-2-carboxamide
SMILESCOc1ccc2cc(C(=O)Nc3ccn([C@@H]4O[C@H](CO)[C@@H](O)C4(F)F)c(=O)n3)ccc2c1
InChIInChI=1S/C21H19F2N3O6/c1-31-14-5-4-11-8-13(3-2-12(11)9-14)18(29)24-16-6-7-26(20(30)25-16)19-21(22,23)17(28)15(10-27)32-19/h2-9,15,17,19,27-28H,10H2,1H3,(H,24,25,29,30)/t15-,17-,19-/m1/s1
InChIKeyNFYBNWBNJXZMRV-SZVBFZGTSA-N
XLogP1.54
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-6-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-6-methoxynaphthalene-2-carboxamide (CID 162677212) is N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-6-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-6-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-6-methoxynaphthalene-2-carboxamide is COc1ccc2cc(C(=O)Nc3ccn([C@@H]4O[C@H](CO)[C@@H](O)C4(F)F)c(=O)n3)ccc2c1.
What is the InChIKey of N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-6-methoxynaphthalene-2-carboxamide?
The InChIKey is NFYBNWBNJXZMRV-SZVBFZGTSA-N. The full InChI is InChI=1S/C21H19F2N3O6/c1-31-14-5-4-11-8-13(3-2-12(11)9-14)18(29)24-16-6-7-26(20(30)25-16)19-21(22,23)17(28)15(10-27)32-19/h2-9,15,17,19,27-28H,10H2,1H3,(H,24,25,29,30)/t15-,17-,19-/m1/s1.
What are the key properties of N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-6-methoxynaphthalene-2-carboxamide?
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-6-methoxynaphthalene-2-carboxamide has a molecular weight of 447.39 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-6-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 162677212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).