N-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]-2-methyl-N-methylsulfonylpropanamide

C20H23F2N5O5S — CID 67469960

IUPACN-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]-2-methyl-N-methylsulfonylpropanamide
SMILESCC(C)C(=O)N(n1c(=O)[nH]c2cc(C(F)F)c(-c3ccnn3C(C)C)cc2c1=O)S(C)(=O)=O
InChIInChI=1S/C20H23F2N5O5S/c1-10(2)18(28)27(33(5,31)32)26-19(29)14-8-12(16-6-7-23-25(16)11(3)4)13(17(21)22)9-15(14)24-20(26)30/h6-11,17H,1-5H3,(H,24,30)
InChIKeyPCKXTTYQRLPKSA-UHFFFAOYSA-N
MW483.50 g/mol
LogP2.15
Rot. Bonds6

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

N-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]-2-methyl-N-methylsulfonylpropanamide (PubChem CID 67469960) has the molecular formula C20H23F2N5O5S and a molecular weight of 483.50 g/mol. Its IUPAC name is N-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]-2-methyl-N-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]-2-methyl-N-methylsulfonylpropanamide
PubChem CID67469960
Molecular FormulaC20H23F2N5O5S
Molecular Weight483.50 g/mol
Exact Mass483.14
IUPAC NameN-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]-2-methyl-N-methylsulfonylpropanamide
SMILESCC(C)C(=O)N(n1c(=O)[nH]c2cc(C(F)F)c(-c3ccnn3C(C)C)cc2c1=O)S(C)(=O)=O
InChIInChI=1S/C20H23F2N5O5S/c1-10(2)18(28)27(33(5,31)32)26-19(29)14-8-12(16-6-7-23-25(16)11(3)4)13(17(21)22)9-15(14)24-20(26)30/h6-11,17H,1-5H3,(H,24,30)
InChIKeyPCKXTTYQRLPKSA-UHFFFAOYSA-N
XLogP2.15
TPSA127.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]-2-methyl-N-methylsulfonylpropanamide?
The IUPAC name of N-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]-2-methyl-N-methylsulfonylpropanamide (CID 67469960) is N-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]-2-methyl-N-methylsulfonylpropanamide.
What is the SMILES notation for N-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]-2-methyl-N-methylsulfonylpropanamide?
The canonical SMILES for N-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]-2-methyl-N-methylsulfonylpropanamide is CC(C)C(=O)N(n1c(=O)[nH]c2cc(C(F)F)c(-c3ccnn3C(C)C)cc2c1=O)S(C)(=O)=O.
What is the InChIKey of N-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]-2-methyl-N-methylsulfonylpropanamide?
The InChIKey is PCKXTTYQRLPKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O5S/c1-10(2)18(28)27(33(5,31)32)26-19(29)14-8-12(16-6-7-23-25(16)11(3)4)13(17(21)22)9-15(14)24-20(26)30/h6-11,17H,1-5H3,(H,24,30).
What are the key properties of N-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]-2-methyl-N-methylsulfonylpropanamide?
N-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]-2-methyl-N-methylsulfonylpropanamide has a molecular weight of 483.50 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]-2-methyl-N-methylsulfonylpropanamide is sourced from PubChem (CID 67469960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).