3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C31H30F3N9O — CID 25170771

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCN(c4ccncc4)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C31H30F3N9O/c1-20-4-5-22(14-29(20)43-19-28(38-39-43)27-18-36-40(3)21(27)2)30(44)37-24-15-23(31(32,33)34)16-26(17-24)42-12-10-41(11-13-42)25-6-8-35-9-7-25/h4-9,14-19H,10-13H2,1-3H3,(H,37,44)
InChIKeyDZLCVMGLOXDPAN-UHFFFAOYSA-N
MW601.64 g/mol
LogP5.28
Rot. Bonds6

About 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 25170771) has the molecular formula C31H30F3N9O and a molecular weight of 601.64 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID25170771
Molecular FormulaC31H30F3N9O
Molecular Weight601.64 g/mol
Exact Mass601.25
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCN(c4ccncc4)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C31H30F3N9O/c1-20-4-5-22(14-29(20)43-19-28(38-39-43)27-18-36-40(3)21(27)2)30(44)37-24-15-23(31(32,33)34)16-26(17-24)42-12-10-41(11-13-42)25-6-8-35-9-7-25/h4-9,14-19H,10-13H2,1-3H3,(H,37,44)
InChIKeyDZLCVMGLOXDPAN-UHFFFAOYSA-N
XLogP5.28
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.64
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Nilotinib
CID 644241
Radotinib
CID 16063245
Nilotinib Hydrochloride Anhydrous
CID 16006490
N-(5-((4-((4-Ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)carbamoyl)-2-methylphenyl)-5-(1-methyl-1H-pyrazol-4-yl)nicotinamide
CID 118009699
4-(2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline-7-carboxamide
CID 53316426
N-[2-methyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71283495
3-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71455364
Nilotinib Hydrochloride Monohydrate
CID 16757572
5-((2-Methyl-5-((3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl)carbamoyl)phenyl)amino)nicotinamide (3)
CID 118009697
4-methyl-3-[4-[2-(methylamino)pyrimidin-5-yl]triazol-1-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71453635
3-[4-[2-(ethylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71455365
5-(1-methylpyrazol-4-yl)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]pyridine-3-carboxamide
CID 137646593

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 25170771) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(N3CCN(c4ccncc4)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is DZLCVMGLOXDPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N9O/c1-20-4-5-22(14-29(20)43-19-28(38-39-43)27-18-36-40(3)21(27)2)30(44)37-24-15-23(31(32,33)34)16-26(17-24)42-12-10-41(11-13-42)25-6-8-35-9-7-25/h4-9,14-19H,10-13H2,1-3H3,(H,37,44).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 601.64 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-pyridin-4-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 25170771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).