6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide

C39H45F3N8O2 — CID 66586859

IUPAC6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide
SMILESCN(CCN1CCNCC1)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)n1
InChIInChI=1S/C39H45F3N8O2/c1-48(21-22-49-19-15-43-16-20-49)27-31-9-6-10-35(46-31)38(52)47-34-12-11-32(50-17-3-2-4-18-50)25-33(34)36-24-29(13-14-44-36)37(51)45-26-28-7-5-8-30(23-28)39(40,41)42/h5-14,23-25,43H,2-4,15-22,26-27H2,1H3,(H,45,51)(H,47,52)
InChIKeyOIEHBVKJIYVQRY-UHFFFAOYSA-N
MW714.84 g/mol
LogP5.67
Rot. Bonds12

About 6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide

6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide (PubChem CID 66586859) has the molecular formula C39H45F3N8O2 and a molecular weight of 714.84 g/mol. Its IUPAC name is 6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide
PubChem CID66586859
Molecular FormulaC39H45F3N8O2
Molecular Weight714.84 g/mol
Exact Mass714.36
IUPAC Name6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide
SMILESCN(CCN1CCNCC1)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)n1
InChIInChI=1S/C39H45F3N8O2/c1-48(21-22-49-19-15-43-16-20-49)27-31-9-6-10-35(46-31)38(52)47-34-12-11-32(50-17-3-2-4-18-50)25-33(34)36-24-29(13-14-44-36)37(51)45-26-28-7-5-8-30(23-28)39(40,41)42/h5-14,23-25,43H,2-4,15-22,26-27H2,1H3,(H,45,51)(H,47,52)
InChIKeyOIEHBVKJIYVQRY-UHFFFAOYSA-N
XLogP5.67
TPSA105.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.84
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide 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 6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of 6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide (CID 66586859) is 6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide is CN(CCN1CCNCC1)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)n1.
What is the InChIKey of 6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?
The InChIKey is OIEHBVKJIYVQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F3N8O2/c1-48(21-22-49-19-15-43-16-20-49)27-31-9-6-10-35(46-31)38(52)47-34-12-11-32(50-17-3-2-4-18-50)25-33(34)36-24-29(13-14-44-36)37(51)45-26-28-7-5-8-30(23-28)39(40,41)42/h5-14,23-25,43H,2-4,15-22,26-27H2,1H3,(H,45,51)(H,47,52).
What are the key properties of 6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?
6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide has a molecular weight of 714.84 g/mol, XLogP of 5.67, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 66586859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).