1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-[1-(oxetan-3-yl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline

C28H35F3N8O — CID 121365478

IUPAC1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-[1-(oxetan-3-yl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline
SMILESCN1CCN(c2nn(C3CCN(C4COC4)CC3)c3c2CNCC3)c2cc(C(F)(F)F)c(-c3cnn(C)c3)cc21
InChIInChI=1S/C28H35F3N8O/c1-35-9-10-38(26-12-23(28(29,30)31)21(11-25(26)35)18-13-33-36(2)15-18)27-22-14-32-6-3-24(22)39(34-27)19-4-7-37(8-5-19)20-16-40-17-20/h11-13,15,19-20,32H,3-10,14,16-17H2,1-2H3
InChIKeyCPSSZBNYUBIROT-UHFFFAOYSA-N
MW556.64 g/mol
LogP3.57
Rot. Bonds4

About 1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-[1-(oxetan-3-yl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline

1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-[1-(oxetan-3-yl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline (PubChem CID 121365478) has the molecular formula C28H35F3N8O and a molecular weight of 556.64 g/mol. Its IUPAC name is 1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-[1-(oxetan-3-yl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline.

Molecular Properties

Compound Name1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-[1-(oxetan-3-yl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline
PubChem CID121365478
Molecular FormulaC28H35F3N8O
Molecular Weight556.64 g/mol
Exact Mass556.29
IUPAC Name1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-[1-(oxetan-3-yl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline
SMILESCN1CCN(c2nn(C3CCN(C4COC4)CC3)c3c2CNCC3)c2cc(C(F)(F)F)c(-c3cnn(C)c3)cc21
InChIInChI=1S/C28H35F3N8O/c1-35-9-10-38(26-12-23(28(29,30)31)21(11-25(26)35)18-13-33-36(2)15-18)27-22-14-32-6-3-24(22)39(34-27)19-4-7-37(8-5-19)20-16-40-17-20/h11-13,15,19-20,32H,3-10,14,16-17H2,1-2H3
InChIKeyCPSSZBNYUBIROT-UHFFFAOYSA-N
XLogP3.57
TPSA66.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-[1-(oxetan-3-yl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline?
The IUPAC name of 1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-[1-(oxetan-3-yl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline (CID 121365478) is 1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-[1-(oxetan-3-yl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline.
What is the SMILES notation for 1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-[1-(oxetan-3-yl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline?
The canonical SMILES for 1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-[1-(oxetan-3-yl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline is CN1CCN(c2nn(C3CCN(C4COC4)CC3)c3c2CNCC3)c2cc(C(F)(F)F)c(-c3cnn(C)c3)cc21.
What is the InChIKey of 1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-[1-(oxetan-3-yl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline?
The InChIKey is CPSSZBNYUBIROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N8O/c1-35-9-10-38(26-12-23(28(29,30)31)21(11-25(26)35)18-13-33-36(2)15-18)27-22-14-32-6-3-24(22)39(34-27)19-4-7-37(8-5-19)20-16-40-17-20/h11-13,15,19-20,32H,3-10,14,16-17H2,1-2H3.
What are the key properties of 1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-[1-(oxetan-3-yl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline?
1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-[1-(oxetan-3-yl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline has a molecular weight of 556.64 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-[1-(oxetan-3-yl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline is sourced from PubChem (CID 121365478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).