(2,3-dimethylquinoxalin-6-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone

C33H31F3N8O — CID 119099022

IUPAC(2,3-dimethylquinoxalin-6-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccc5nc(C)c(C)nc5c4)CC3)nc2)c1
InChIInChI=1S/C33H31F3N8O/c1-19-14-27(42-31(15-19)43-30-17-24(8-11-37-30)33(34,35)36)23-5-7-29(38-18-23)41-25-9-12-44(13-10-25)32(45)22-4-6-26-28(16-22)40-21(3)20(2)39-26/h4-8,11,14-18,25H,9-10,12-13H2,1-3H3,(H,38,41)(H,37,42,43)
InChIKeyIPBJKCFEMYEULK-UHFFFAOYSA-N
MW612.66 g/mol
LogP6.89
Rot. Bonds6

About (2,3-dimethylquinoxalin-6-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone

(2,3-dimethylquinoxalin-6-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 119099022) has the molecular formula C33H31F3N8O and a molecular weight of 612.66 g/mol. Its IUPAC name is (2,3-dimethylquinoxalin-6-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethylquinoxalin-6-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
PubChem CID119099022
Molecular FormulaC33H31F3N8O
Molecular Weight612.66 g/mol
Exact Mass612.26
IUPAC Name(2,3-dimethylquinoxalin-6-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccc5nc(C)c(C)nc5c4)CC3)nc2)c1
InChIInChI=1S/C33H31F3N8O/c1-19-14-27(42-31(15-19)43-30-17-24(8-11-37-30)33(34,35)36)23-5-7-29(38-18-23)41-25-9-12-44(13-10-25)32(45)22-4-6-26-28(16-22)40-21(3)20(2)39-26/h4-8,11,14-18,25H,9-10,12-13H2,1-3H3,(H,38,41)(H,37,42,43)
InChIKeyIPBJKCFEMYEULK-UHFFFAOYSA-N
XLogP6.89
TPSA108.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.66
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2,3-dimethylquinoxalin-6-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylquinoxalin-6-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The IUPAC name of (2,3-dimethylquinoxalin-6-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 119099022) is (2,3-dimethylquinoxalin-6-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethylquinoxalin-6-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (2,3-dimethylquinoxalin-6-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccc5nc(C)c(C)nc5c4)CC3)nc2)c1.
What is the InChIKey of (2,3-dimethylquinoxalin-6-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The InChIKey is IPBJKCFEMYEULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N8O/c1-19-14-27(42-31(15-19)43-30-17-24(8-11-37-30)33(34,35)36)23-5-7-29(38-18-23)41-25-9-12-44(13-10-25)32(45)22-4-6-26-28(16-22)40-21(3)20(2)39-26/h4-8,11,14-18,25H,9-10,12-13H2,1-3H3,(H,38,41)(H,37,42,43).
What are the key properties of (2,3-dimethylquinoxalin-6-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
(2,3-dimethylquinoxalin-6-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone has a molecular weight of 612.66 g/mol, XLogP of 6.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylquinoxalin-6-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 119099022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).