2-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone

C30H32F3N9O — CID 58563494

IUPAC2-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCc1ncc(CC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(NC3CC(N4CCN(C)CC4)C3)c2)nn1
InChIInChI=1S/C30H32F3N9O/c1-19-28(9-20(15-36-19)10-29(43)26-12-22(3-4-35-26)30(31,32)33)42-18-27(38-39-42)21-11-24(17-34-16-21)37-23-13-25(14-23)41-7-5-40(2)6-8-41/h3-4,9,11-12,15-18,23,25,37H,5-8,10,13-14H2,1-2H3
InChIKeyYGSQBBHGYZBZSU-UHFFFAOYSA-N
MW591.64 g/mol
LogP4.06
Rot. Bonds8

About 2-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone

2-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 58563494) has the molecular formula C30H32F3N9O and a molecular weight of 591.64 g/mol. Its IUPAC name is 2-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID58563494
Molecular FormulaC30H32F3N9O
Molecular Weight591.64 g/mol
Exact Mass591.27
IUPAC Name2-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCc1ncc(CC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(NC3CC(N4CCN(C)CC4)C3)c2)nn1
InChIInChI=1S/C30H32F3N9O/c1-19-28(9-20(15-36-19)10-29(43)26-12-22(3-4-35-26)30(31,32)33)42-18-27(38-39-42)21-11-24(17-34-16-21)37-23-13-25(14-23)41-7-5-40(2)6-8-41/h3-4,9,11-12,15-18,23,25,37H,5-8,10,13-14H2,1-2H3
InChIKeyYGSQBBHGYZBZSU-UHFFFAOYSA-N
XLogP4.06
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.64
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 2-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone (CID 58563494) is 2-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 2-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone is Cc1ncc(CC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(NC3CC(N4CCN(C)CC4)C3)c2)nn1.
What is the InChIKey of 2-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is YGSQBBHGYZBZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N9O/c1-19-28(9-20(15-36-19)10-29(43)26-12-22(3-4-35-26)30(31,32)33)42-18-27(38-39-42)21-11-24(17-34-16-21)37-23-13-25(14-23)41-7-5-40(2)6-8-41/h3-4,9,11-12,15-18,23,25,37H,5-8,10,13-14H2,1-2H3.
What are the key properties of 2-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
2-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 591.64 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58563494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).