N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide

C20H21F2N3O5 — CID 162647617

IUPACN-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide
SMILESO=C(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)c1cccc2c1CCCC2
InChIInChI=1S/C20H21F2N3O5/c21-20(22)16(27)14(10-26)30-18(20)25-9-8-15(24-19(25)29)23-17(28)13-7-3-5-11-4-1-2-6-12(11)13/h3,5,7-9,14,16,18,26-27H,1-2,4,6,10H2,(H,23,24,28,29)/t14-,16-,18-/m1/s1
InChIKeyQZYQXFRMVXIOFU-QGPMSJSTSA-N
MW421.40 g/mol
LogP1.26
Rot. Bonds4

About N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide

N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide (PubChem CID 162647617) has the molecular formula C20H21F2N3O5 and a molecular weight of 421.40 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]-5,6,7,8-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide
PubChem CID162647617
Molecular FormulaC20H21F2N3O5
Molecular Weight421.40 g/mol
Exact Mass421.14
IUPAC NameN-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide
SMILESO=C(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)c1cccc2c1CCCC2
InChIInChI=1S/C20H21F2N3O5/c21-20(22)16(27)14(10-26)30-18(20)25-9-8-15(24-19(25)29)23-17(28)13-7-3-5-11-4-1-2-6-12(11)13/h3,5,7-9,14,16,18,26-27H,1-2,4,6,10H2,(H,23,24,28,29)/t14-,16-,18-/m1/s1
InChIKeyQZYQXFRMVXIOFU-QGPMSJSTSA-N
XLogP1.26
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The IUPAC name of N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide (CID 162647617) is N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-1-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]-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The canonical SMILES for N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide is O=C(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)c1cccc2c1CCCC2.
What is the InChIKey of N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The InChIKey is QZYQXFRMVXIOFU-QGPMSJSTSA-N. The full InChI is InChI=1S/C20H21F2N3O5/c21-20(22)16(27)14(10-26)30-18(20)25-9-8-15(24-19(25)29)23-17(28)13-7-3-5-11-4-1-2-6-12(11)13/h3,5,7-9,14,16,18,26-27H,1-2,4,6,10H2,(H,23,24,28,29)/t14-,16-,18-/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]-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide has a molecular weight of 421.40 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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]-5,6,7,8-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 162647617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).