[2-(4-methylpiperazin-1-yl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone

C34H37F3N8O — CID 119098945

IUPAC[2-(4-methylpiperazin-1-yl)phenyl]-[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)c4ccccc4N4CCN(C)CC4)CC3)nc2)c1
InChIInChI=1S/C34H37F3N8O/c1-23-19-28(41-32(20-23)42-31-21-25(9-12-38-31)34(35,36)37)24-7-8-30(39-22-24)40-26-10-13-45(14-11-26)33(46)27-5-3-4-6-29(27)44-17-15-43(2)16-18-44/h3-9,12,19-22,26H,10-11,13-18H2,1-2H3,(H,39,40)(H,38,41,42)
InChIKeyLYTRQEXJDASCBH-UHFFFAOYSA-N
MW630.72 g/mol
LogP6.08
Rot. Bonds7

About [2-(4-methylpiperazin-1-yl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone

[2-(4-methylpiperazin-1-yl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 119098945) has the molecular formula C34H37F3N8O and a molecular weight of 630.72 g/mol. Its IUPAC name is [2-(4-methylpiperazin-1-yl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-methylpiperazin-1-yl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
PubChem CID119098945
Molecular FormulaC34H37F3N8O
Molecular Weight630.72 g/mol
Exact Mass630.30
IUPAC Name[2-(4-methylpiperazin-1-yl)phenyl]-[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)c4ccccc4N4CCN(C)CC4)CC3)nc2)c1
InChIInChI=1S/C34H37F3N8O/c1-23-19-28(41-32(20-23)42-31-21-25(9-12-38-31)34(35,36)37)24-7-8-30(39-22-24)40-26-10-13-45(14-11-26)33(46)27-5-3-4-6-29(27)44-17-15-43(2)16-18-44/h3-9,12,19-22,26H,10-11,13-18H2,1-2H3,(H,39,40)(H,38,41,42)
InChIKeyLYTRQEXJDASCBH-UHFFFAOYSA-N
XLogP6.08
TPSA89.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.72
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperazin-1-yl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The IUPAC name of [2-(4-methylpiperazin-1-yl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 119098945) is [2-(4-methylpiperazin-1-yl)phenyl]-[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-(4-methylpiperazin-1-yl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The canonical SMILES for [2-(4-methylpiperazin-1-yl)phenyl]-[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)c4ccccc4N4CCN(C)CC4)CC3)nc2)c1.
What is the InChIKey of [2-(4-methylpiperazin-1-yl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The InChIKey is LYTRQEXJDASCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N8O/c1-23-19-28(41-32(20-23)42-31-21-25(9-12-38-31)34(35,36)37)24-7-8-30(39-22-24)40-26-10-13-45(14-11-26)33(46)27-5-3-4-6-29(27)44-17-15-43(2)16-18-44/h3-9,12,19-22,26H,10-11,13-18H2,1-2H3,(H,39,40)(H,38,41,42).
What are the key properties of [2-(4-methylpiperazin-1-yl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
[2-(4-methylpiperazin-1-yl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone has a molecular weight of 630.72 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperazin-1-yl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 119098945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).