1,3-difluoropropan-2-yl (3S)-4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C20H24F2N4O4 — CID 118080137

IUPAC1,3-difluoropropan-2-yl (3S)-4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(CCO)c3)cc2N(C(=O)OC(CF)CF)C[C@@H]1C
InChIInChI=1S/C20H24F2N4O4/c1-13-11-25(20(29)30-17(8-21)9-22)19-7-15(3-4-18(19)26(13)14(2)28)16-10-23-24(12-16)5-6-27/h3-4,7,10,12-13,17,27H,5-6,8-9,11H2,1-2H3/t13-/m0/s1
InChIKeyVHRRTZNVDZFJPZ-ZDUSSCGKSA-N
MW422.43 g/mol
LogP2.55
Rot. Bonds6

About 1,3-difluoropropan-2-yl (3S)-4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

1,3-difluoropropan-2-yl (3S)-4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118080137) has the molecular formula C20H24F2N4O4 and a molecular weight of 422.43 g/mol. Its IUPAC name is 1,3-difluoropropan-2-yl (3S)-4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name1,3-difluoropropan-2-yl (3S)-4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118080137
Molecular FormulaC20H24F2N4O4
Molecular Weight422.43 g/mol
Exact Mass422.18
IUPAC Name1,3-difluoropropan-2-yl (3S)-4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(CCO)c3)cc2N(C(=O)OC(CF)CF)C[C@@H]1C
InChIInChI=1S/C20H24F2N4O4/c1-13-11-25(20(29)30-17(8-21)9-22)19-7-15(3-4-18(19)26(13)14(2)28)16-10-23-24(12-16)5-6-27/h3-4,7,10,12-13,17,27H,5-6,8-9,11H2,1-2H3/t13-/m0/s1
InChIKeyVHRRTZNVDZFJPZ-ZDUSSCGKSA-N
XLogP2.55
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079706
propan-2-yl (3S)-4-acetyl-7-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118079629
propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-[2-(1,2,4-triazol-1-yl)ethyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118079480
propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118317738
propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118317859
propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118317869
propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118080321
1-[4-(cyclopropanecarbonyl)-6-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079567
(4-fluorophenyl) 4-acetyl-7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123470818
1-[4-(furan-2-carbonyl)-6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079769
1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 118317899
1-[4-(6-fluoro-1-methylindazol-3-yl)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123562110

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoropropan-2-yl (3S)-4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of 1,3-difluoropropan-2-yl (3S)-4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 118080137) is 1,3-difluoropropan-2-yl (3S)-4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for 1,3-difluoropropan-2-yl (3S)-4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for 1,3-difluoropropan-2-yl (3S)-4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3cnn(CCO)c3)cc2N(C(=O)OC(CF)CF)C[C@@H]1C.
What is the InChIKey of 1,3-difluoropropan-2-yl (3S)-4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is VHRRTZNVDZFJPZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24F2N4O4/c1-13-11-25(20(29)30-17(8-21)9-22)19-7-15(3-4-18(19)26(13)14(2)28)16-10-23-24(12-16)5-6-27/h3-4,7,10,12-13,17,27H,5-6,8-9,11H2,1-2H3/t13-/m0/s1.
What are the key properties of 1,3-difluoropropan-2-yl (3S)-4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
1,3-difluoropropan-2-yl (3S)-4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 422.43 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoropropan-2-yl (3S)-4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118080137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).