N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpentanamide

C21H24F3N5O5S — CID 67471042

IUPACN-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpentanamide
SMILESCCCCC(=O)N(n1c(=O)[nH]c2cc(C(F)(F)F)c(-c3ccnn3C(C)C)cc2c1=O)S(C)(=O)=O
InChIInChI=1S/C21H24F3N5O5S/c1-5-6-7-18(30)29(35(4,33)34)28-19(31)14-10-13(17-8-9-25-27(17)12(2)3)15(21(22,23)24)11-16(14)26-20(28)32/h8-12H,5-7H2,1-4H3,(H,26,32)
InChIKeyJZAISECSSAUOFM-UHFFFAOYSA-N
MW515.51 g/mol
LogP2.77
Rot. Bonds7

About N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpentanamide

N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpentanamide (PubChem CID 67471042) has the molecular formula C21H24F3N5O5S and a molecular weight of 515.51 g/mol. Its IUPAC name is N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpentanamide.

Molecular Properties

Compound NameN-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpentanamide
PubChem CID67471042
Molecular FormulaC21H24F3N5O5S
Molecular Weight515.51 g/mol
Exact Mass515.15
IUPAC NameN-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpentanamide
SMILESCCCCC(=O)N(n1c(=O)[nH]c2cc(C(F)(F)F)c(-c3ccnn3C(C)C)cc2c1=O)S(C)(=O)=O
InChIInChI=1S/C21H24F3N5O5S/c1-5-6-7-18(30)29(35(4,33)34)28-19(31)14-10-13(17-8-9-25-27(17)12(2)3)15(21(22,23)24)11-16(14)26-20(28)32/h8-12H,5-7H2,1-4H3,(H,26,32)
InChIKeyJZAISECSSAUOFM-UHFFFAOYSA-N
XLogP2.77
TPSA127.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.51
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpentanamide?
The IUPAC name of N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpentanamide (CID 67471042) is N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpentanamide.
What is the SMILES notation for N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpentanamide?
The canonical SMILES for N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpentanamide is CCCCC(=O)N(n1c(=O)[nH]c2cc(C(F)(F)F)c(-c3ccnn3C(C)C)cc2c1=O)S(C)(=O)=O.
What is the InChIKey of N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpentanamide?
The InChIKey is JZAISECSSAUOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O5S/c1-5-6-7-18(30)29(35(4,33)34)28-19(31)14-10-13(17-8-9-25-27(17)12(2)3)15(21(22,23)24)11-16(14)26-20(28)32/h8-12H,5-7H2,1-4H3,(H,26,32).
What are the key properties of N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpentanamide?
N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpentanamide has a molecular weight of 515.51 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpentanamide is sourced from PubChem (CID 67471042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).