(2,8-dimethylquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone

C34H32F3N7O — CID 119098946

IUPAC(2,8-dimethylquinolin-3-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)c4cc5cccc(C)c5nc4C)CC3)nc2)c1
InChIInChI=1S/C34H32F3N7O/c1-20-15-28(42-31(16-20)43-30-18-25(9-12-38-30)34(35,36)37)24-7-8-29(39-19-24)41-26-10-13-44(14-11-26)33(45)27-17-23-6-4-5-21(2)32(23)40-22(27)3/h4-9,12,15-19,26H,10-11,13-14H2,1-3H3,(H,39,41)(H,38,42,43)
InChIKeyBGUNHYRHEXJQGW-UHFFFAOYSA-N
MW611.67 g/mol
LogP7.49
Rot. Bonds6

About (2,8-dimethylquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone

(2,8-dimethylquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 119098946) has the molecular formula C34H32F3N7O and a molecular weight of 611.67 g/mol. Its IUPAC name is (2,8-dimethylquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,8-dimethylquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
PubChem CID119098946
Molecular FormulaC34H32F3N7O
Molecular Weight611.67 g/mol
Exact Mass611.26
IUPAC Name(2,8-dimethylquinolin-3-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)c4cc5cccc(C)c5nc4C)CC3)nc2)c1
InChIInChI=1S/C34H32F3N7O/c1-20-15-28(42-31(16-20)43-30-18-25(9-12-38-30)34(35,36)37)24-7-8-29(39-19-24)41-26-10-13-44(14-11-26)33(45)27-17-23-6-4-5-21(2)32(23)40-22(27)3/h4-9,12,15-19,26H,10-11,13-14H2,1-3H3,(H,39,41)(H,38,42,43)
InChIKeyBGUNHYRHEXJQGW-UHFFFAOYSA-N
XLogP7.49
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.67
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2,8-dimethylquinolin-3-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 (2,8-dimethylquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The IUPAC name of (2,8-dimethylquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 119098946) is (2,8-dimethylquinolin-3-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 (2,8-dimethylquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (2,8-dimethylquinolin-3-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)c4cc5cccc(C)c5nc4C)CC3)nc2)c1.
What is the InChIKey of (2,8-dimethylquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The InChIKey is BGUNHYRHEXJQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N7O/c1-20-15-28(42-31(16-20)43-30-18-25(9-12-38-30)34(35,36)37)24-7-8-29(39-19-24)41-26-10-13-44(14-11-26)33(45)27-17-23-6-4-5-21(2)32(23)40-22(27)3/h4-9,12,15-19,26H,10-11,13-14H2,1-3H3,(H,39,41)(H,38,42,43).
What are the key properties of (2,8-dimethylquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
(2,8-dimethylquinolin-3-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 611.67 g/mol, XLogP of 7.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,8-dimethylquinolin-3-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 119098946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).