(4,4-difluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(1-piperidin-4-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate

C26H33F2N5O3 — CID 118079547

IUPAC(4,4-difluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(1-piperidin-4-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(C4CCNCC4)c3)cc2N(C(=O)OC2CCC(F)(F)CC2)C[C@@H]1C
InChIInChI=1S/C26H33F2N5O3/c1-17-15-31(25(35)36-22-5-9-26(27,28)10-6-22)24-13-19(3-4-23(24)33(17)18(2)34)20-14-30-32(16-20)21-7-11-29-12-8-21/h3-4,13-14,16-17,21-22,29H,5-12,15H2,1-2H3/t17-/m0/s1
InChIKeyNVNTVSSANRMALQ-KRWDZBQOSA-N
MW501.58 g/mol
LogP4.75
Rot. Bonds3

About (4,4-difluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(1-piperidin-4-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate

(4,4-difluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(1-piperidin-4-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118079547) has the molecular formula C26H33F2N5O3 and a molecular weight of 501.58 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(1-piperidin-4-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(1-piperidin-4-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118079547
Molecular FormulaC26H33F2N5O3
Molecular Weight501.58 g/mol
Exact Mass501.26
IUPAC Name(4,4-difluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(1-piperidin-4-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(C4CCNCC4)c3)cc2N(C(=O)OC2CCC(F)(F)CC2)C[C@@H]1C
InChIInChI=1S/C26H33F2N5O3/c1-17-15-31(25(35)36-22-5-9-26(27,28)10-6-22)24-13-19(3-4-23(24)33(17)18(2)34)20-14-30-32(16-20)21-7-11-29-12-8-21/h3-4,13-14,16-17,21-22,29H,5-12,15H2,1-2H3/t17-/m0/s1
InChIKeyNVNTVSSANRMALQ-KRWDZBQOSA-N
XLogP4.75
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4,4-difluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(1-piperidin-4-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate with MolForge

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Related Compounds

N-[2-(4-methylpiperazin-1-yl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 127047791
US11319299, Example 717
CID 137377608
US11319299, Example 122
CID 138551366
US11319299, Example 715
CID 138551517
US11319299, Example 714
CID 164608237
US11319299, Example 716
CID 164608238
Benzothiazepine analog 10
CID 118079253
(2-fluoro-2-methylpropyl) (3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118079255
Benzothiazepine analog 12
CID 118080059
cyclopentyl (3S)-4-acetyl-7-(1-cyclobutylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080061
(2S,4R)-1-acetyl-2-methyl-6-{1-[2-(methylamino)ethyl]-1H-pyrazol-4-yl}-N-phenyl-1,2,3,4-tetrahydro-4-quinolinamine trifluoroacetate
CID 52936221
tert-butyl 4-[4-[3-amino-4-[N-ethenyl-3-(2,2,2-trifluoroethylcarbamoylamino)anilino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 68054585

Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(1-piperidin-4-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of (4,4-difluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(1-piperidin-4-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate (CID 118079547) is (4,4-difluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(1-piperidin-4-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for (4,4-difluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(1-piperidin-4-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for (4,4-difluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(1-piperidin-4-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3cnn(C4CCNCC4)c3)cc2N(C(=O)OC2CCC(F)(F)CC2)C[C@@H]1C.
What is the InChIKey of (4,4-difluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(1-piperidin-4-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is NVNTVSSANRMALQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H33F2N5O3/c1-17-15-31(25(35)36-22-5-9-26(27,28)10-6-22)24-13-19(3-4-23(24)33(17)18(2)34)20-14-30-32(16-20)21-7-11-29-12-8-21/h3-4,13-14,16-17,21-22,29H,5-12,15H2,1-2H3/t17-/m0/s1.
What are the key properties of (4,4-difluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(1-piperidin-4-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate?
(4,4-difluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(1-piperidin-4-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 501.58 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(1-piperidin-4-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118079547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).