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(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

C27H33F2N5O5 — CID 118080563

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(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
SMILESCC(=O)N1c2ccc(-c3cnn(C4CN(C(=O)OC(C)(C)C)C4)c3)cc2N(C(=O)OC2CC(F)(F)C2)C[C@@H]1C
InChIInChI=1S/C27H33F2N5O5/c1-16-12-32(25(37)38-21-9-27(28,29)10-21)23-8-18(6-7-22(23)34(16)17(2)35)19-11-30-33(13-19)20-14-31(15-20)24(36)39-26(3,4)5/h6-8,11,13,16,20-21H,9-10,12,14-15H2,1-5H3/t16-/m0/s1
InChIKeyZTUMTYGKMRJWJE-INIZCTEOSA-N
MW545.59 g/mol
LogP4.84
Rot. Bonds3

About (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

(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 (PubChem CID 118080563) has the molecular formula C27H33F2N5O5 and a molecular weight of 545.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118080563
Molecular FormulaC27H33F2N5O5
Molecular Weight545.59 g/mol
Exact Mass545.24
IUPAC Name(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
SMILESCC(=O)N1c2ccc(-c3cnn(C4CN(C(=O)OC(C)(C)C)C4)c3)cc2N(C(=O)OC2CC(F)(F)C2)C[C@@H]1C
InChIInChI=1S/C27H33F2N5O5/c1-16-12-32(25(37)38-21-9-27(28,29)10-21)23-8-18(6-7-22(23)34(16)17(2)35)19-11-30-33(13-19)20-14-31(15-20)24(36)39-26(3,4)5/h6-8,11,13,16,20-21H,9-10,12,14-15H2,1-5H3/t16-/m0/s1
InChIKeyZTUMTYGKMRJWJE-INIZCTEOSA-N
XLogP4.84
TPSA97.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1c2ccc(-c3cnn(C4CN(C(=O)OC(C)(C)C)C4)c3)cc2N(C(=O)OC2CC(F)(F)C2)C[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is ZTUMTYGKMRJWJE-INIZCTEOSA-N. The full InChI is InChI=1S/C27H33F2N5O5/c1-16-12-32(25(37)38-21-9-27(28,29)10-21)23-8-18(6-7-22(23)34(16)17(2)35)19-11-30-33(13-19)20-14-31(15-20)24(36)39-26(3,4)5/h6-8,11,13,16,20-21H,9-10,12,14-15H2,1-5H3/t16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 545.59 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118080563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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