1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(4-pyrazolidin-4-ylphenyl)ethanone

C33H35F3N8O — CID 119098926

IUPAC1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(4-pyrazolidin-4-ylphenyl)ethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4ccc(C5CNNC5)cc4)CC3)nc2)c1
InChIInChI=1S/C33H35F3N8O/c1-21-14-28(42-31(15-21)43-30-17-26(8-11-37-30)33(34,35)36)24-6-7-29(38-18-24)41-27-9-12-44(13-10-27)32(45)16-22-2-4-23(5-3-22)25-19-39-40-20-25/h2-8,11,14-15,17-18,25,27,39-40H,9-10,12-13,16,19-20H2,1H3,(H,38,41)(H,37,42,43)
InChIKeyYCRBRADTCCYAQY-UHFFFAOYSA-N
MW616.69 g/mol
LogP5.45
Rot. Bonds8

About 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(4-pyrazolidin-4-ylphenyl)ethanone

1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(4-pyrazolidin-4-ylphenyl)ethanone (PubChem CID 119098926) has the molecular formula C33H35F3N8O and a molecular weight of 616.69 g/mol. Its IUPAC name is 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(4-pyrazolidin-4-ylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(4-pyrazolidin-4-ylphenyl)ethanone
PubChem CID119098926
Molecular FormulaC33H35F3N8O
Molecular Weight616.69 g/mol
Exact Mass616.29
IUPAC Name1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(4-pyrazolidin-4-ylphenyl)ethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4ccc(C5CNNC5)cc4)CC3)nc2)c1
InChIInChI=1S/C33H35F3N8O/c1-21-14-28(42-31(15-21)43-30-17-26(8-11-37-30)33(34,35)36)24-6-7-29(38-18-24)41-27-9-12-44(13-10-27)32(45)16-22-2-4-23(5-3-22)25-19-39-40-20-25/h2-8,11,14-15,17-18,25,27,39-40H,9-10,12-13,16,19-20H2,1H3,(H,38,41)(H,37,42,43)
InChIKeyYCRBRADTCCYAQY-UHFFFAOYSA-N
XLogP5.45
TPSA107.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.69
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(4-pyrazolidin-4-ylphenyl)ethanone 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 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(4-pyrazolidin-4-ylphenyl)ethanone?
The IUPAC name of 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(4-pyrazolidin-4-ylphenyl)ethanone (CID 119098926) is 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(4-pyrazolidin-4-ylphenyl)ethanone.
What is the SMILES notation for 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(4-pyrazolidin-4-ylphenyl)ethanone?
The canonical SMILES for 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(4-pyrazolidin-4-ylphenyl)ethanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4ccc(C5CNNC5)cc4)CC3)nc2)c1.
What is the InChIKey of 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(4-pyrazolidin-4-ylphenyl)ethanone?
The InChIKey is YCRBRADTCCYAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N8O/c1-21-14-28(42-31(15-21)43-30-17-26(8-11-37-30)33(34,35)36)24-6-7-29(38-18-24)41-27-9-12-44(13-10-27)32(45)16-22-2-4-23(5-3-22)25-19-39-40-20-25/h2-8,11,14-15,17-18,25,27,39-40H,9-10,12-13,16,19-20H2,1H3,(H,38,41)(H,37,42,43).
What are the key properties of 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(4-pyrazolidin-4-ylphenyl)ethanone?
1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(4-pyrazolidin-4-ylphenyl)ethanone has a molecular weight of 616.69 g/mol, XLogP of 5.45, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(4-pyrazolidin-4-ylphenyl)ethanone is sourced from PubChem (CID 119098926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).