N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide

C28H26F3N9O — CID 71455408

IUPACN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cccc(-n4cc(-c5cnc6[nH]ncc6c5)nn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H26F3N9O/c1-38-7-9-39(10-8-38)16-19-5-6-22(13-24(19)28(29,30)31)34-27(41)18-3-2-4-23(12-18)40-17-25(35-37-40)20-11-21-15-33-36-26(21)32-14-20/h2-6,11-15,17H,7-10,16H2,1H3,(H,34,41)(H,32,33,36)
InChIKeyQZGWWTNGPOKJGC-UHFFFAOYSA-N
MW561.57 g/mol
LogP4.22
Rot. Bonds6

About N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide (PubChem CID 71455408) has the molecular formula C28H26F3N9O and a molecular weight of 561.57 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
PubChem CID71455408
Molecular FormulaC28H26F3N9O
Molecular Weight561.57 g/mol
Exact Mass561.22
IUPAC NameN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cccc(-n4cc(-c5cnc6[nH]ncc6c5)nn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H26F3N9O/c1-38-7-9-39(10-8-38)16-19-5-6-22(13-24(19)28(29,30)31)34-27(41)18-3-2-4-23(12-18)40-17-25(35-37-40)20-11-21-15-33-36-26(21)32-14-20/h2-6,11-15,17H,7-10,16H2,1H3,(H,34,41)(H,32,33,36)
InChIKeyQZGWWTNGPOKJGC-UHFFFAOYSA-N
XLogP4.22
TPSA107.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.57
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 90655293
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-quinazolin-6-ylbenzamide
CID 11606053
3-[2-(4-fluoroanilino)quinazolin-6-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 176903602
3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]quinazolin-6-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 166898901
N-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 11606245
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
CID 146556341
3-[2-(2-amino-3-pyridinyl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146386705
2-[4-[[4-[[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate
CID 163261201
5-iodo-6-(methoxymethyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 141343028
2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzamide
CID 118558238
4-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 141493476
4-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 156597802

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide?
The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide (CID 71455408) is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide.
What is the SMILES notation for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide?
The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide is CN1CCN(Cc2ccc(NC(=O)c3cccc(-n4cc(-c5cnc6[nH]ncc6c5)nn4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide?
The InChIKey is QZGWWTNGPOKJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N9O/c1-38-7-9-39(10-8-38)16-19-5-6-22(13-24(19)28(29,30)31)34-27(41)18-3-2-4-23(12-18)40-17-25(35-37-40)20-11-21-15-33-36-26(21)32-14-20/h2-6,11-15,17H,7-10,16H2,1H3,(H,34,41)(H,32,33,36).
What are the key properties of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide?
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide has a molecular weight of 561.57 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 71455408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).