(3,3-difluorocyclobutyl) 4-acetyl-7-[1-(1,1-dioxothian-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C24H28F2N4O5S — CID 123674638

IUPAC(3,3-difluorocyclobutyl) 4-acetyl-7-[1-(1,1-dioxothian-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(C4CCCS(=O)(=O)C4)c3)cc2N(C(=O)OC2CC(F)(F)C2)CC1C
InChIInChI=1S/C24H28F2N4O5S/c1-15-12-28(23(32)35-20-9-24(25,26)10-20)22-8-17(5-6-21(22)30(15)16(2)31)18-11-27-29(13-18)19-4-3-7-36(33,34)14-19/h5-6,8,11,13,15,19-20H,3-4,7,9-10,12,14H2,1-2H3
InChIKeyJCXLKNUHKNIHOQ-UHFFFAOYSA-N
MW522.57 g/mol
LogP3.80
Rot. Bonds3

About (3,3-difluorocyclobutyl) 4-acetyl-7-[1-(1,1-dioxothian-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

(3,3-difluorocyclobutyl) 4-acetyl-7-[1-(1,1-dioxothian-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 123674638) has the molecular formula C24H28F2N4O5S and a molecular weight of 522.57 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl) 4-acetyl-7-[1-(1,1-dioxothian-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl) 4-acetyl-7-[1-(1,1-dioxothian-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID123674638
Molecular FormulaC24H28F2N4O5S
Molecular Weight522.57 g/mol
Exact Mass522.17
IUPAC Name(3,3-difluorocyclobutyl) 4-acetyl-7-[1-(1,1-dioxothian-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(C4CCCS(=O)(=O)C4)c3)cc2N(C(=O)OC2CC(F)(F)C2)CC1C
InChIInChI=1S/C24H28F2N4O5S/c1-15-12-28(23(32)35-20-9-24(25,26)10-20)22-8-17(5-6-21(22)30(15)16(2)31)18-11-27-29(13-18)19-4-3-7-36(33,34)14-19/h5-6,8,11,13,15,19-20H,3-4,7,9-10,12,14H2,1-2H3
InChIKeyJCXLKNUHKNIHOQ-UHFFFAOYSA-N
XLogP3.80
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3,3-difluorocyclobutyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118079659
cyclopentyl (3S)-4-acetyl-7-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118318035
(3S)-4-acetyl-7-[1-[(3R)-1,1-dioxothian-3-yl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079156
(3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118080563
(3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-[1-(2-oxopiperidin-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118080557
oxan-4-yl 4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123739383
cyclobutyl 4-acetyl-3-methyl-7-[1-(thietan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 146340808
(11-chloro-2-azaspiro[5.5]undecan-8-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 162278266
(3S)-4-acetyl-7-(1-cyclobutylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079584
(3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079695
(4-fluorophenyl) 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123361081
1-[4-(cyclopropanecarbonyl)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079864

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl) 4-acetyl-7-[1-(1,1-dioxothian-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of (3,3-difluorocyclobutyl) 4-acetyl-7-[1-(1,1-dioxothian-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 123674638) is (3,3-difluorocyclobutyl) 4-acetyl-7-[1-(1,1-dioxothian-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for (3,3-difluorocyclobutyl) 4-acetyl-7-[1-(1,1-dioxothian-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for (3,3-difluorocyclobutyl) 4-acetyl-7-[1-(1,1-dioxothian-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3cnn(C4CCCS(=O)(=O)C4)c3)cc2N(C(=O)OC2CC(F)(F)C2)CC1C.
What is the InChIKey of (3,3-difluorocyclobutyl) 4-acetyl-7-[1-(1,1-dioxothian-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is JCXLKNUHKNIHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O5S/c1-15-12-28(23(32)35-20-9-24(25,26)10-20)22-8-17(5-6-21(22)30(15)16(2)31)18-11-27-29(13-18)19-4-3-7-36(33,34)14-19/h5-6,8,11,13,15,19-20H,3-4,7,9-10,12,14H2,1-2H3.
What are the key properties of (3,3-difluorocyclobutyl) 4-acetyl-7-[1-(1,1-dioxothian-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
(3,3-difluorocyclobutyl) 4-acetyl-7-[1-(1,1-dioxothian-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 522.57 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl) 4-acetyl-7-[1-(1,1-dioxothian-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 123674638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).