2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

C20H20ClN3O2 — CID 169256205

IUPAC2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILES[2H]c1c(C)c(-c2cc(=O)c3c(C(N)=O)nccc3[nH]2)cc(Cl)c1C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C20H20ClN3O2/c1-10-7-12(20(2,3)4)13(21)8-11(10)15-9-16(25)17-14(24-15)5-6-23-18(17)19(22)26/h5-9H,1-4H3,(H2,22,26)(H,24,25)/i2D3,3D3,4D3,7D
InChIKeyNANHVORVOVJFBH-RQSSYMLVSA-N
MW379.91 g/mol
LogP3.95
Rot. Bonds2

About 2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 169256205) has the molecular formula C20H20ClN3O2 and a molecular weight of 379.91 g/mol. Its IUPAC name is 2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

Compound Name2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
PubChem CID169256205
Molecular FormulaC20H20ClN3O2
Molecular Weight379.91 g/mol
Exact Mass379.19
IUPAC Name2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILES[2H]c1c(C)c(-c2cc(=O)c3c(C(N)=O)nccc3[nH]2)cc(Cl)c1C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C20H20ClN3O2/c1-10-7-12(20(2,3)4)13(21)8-11(10)15-9-16(25)17-14(24-15)5-6-23-18(17)19(22)26/h5-9H,1-4H3,(H2,22,26)(H,24,25)/i2D3,3D3,4D3,7D
InChIKeyNANHVORVOVJFBH-RQSSYMLVSA-N
XLogP3.95
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The IUPAC name of 2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 169256205) is 2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.
What is the SMILES notation for 2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The canonical SMILES for 2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is [2H]c1c(C)c(-c2cc(=O)c3c(C(N)=O)nccc3[nH]2)cc(Cl)c1C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The InChIKey is NANHVORVOVJFBH-RQSSYMLVSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-10-7-12(20(2,3)4)13(21)8-11(10)15-9-16(25)17-14(24-15)5-6-23-18(17)19(22)26/h5-9H,1-4H3,(H2,22,26)(H,24,25)/i2D3,3D3,4D3,7D.
What are the key properties of 2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 379.91 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 169256205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).