3-[2-(dimethylamino)ethylamino]-N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethoxy)benzamide

C25H28F3N9O2 — CID 70902995

IUPAC3-[2-(dimethylamino)ethylamino]-N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethoxy)benzamide
SMILESCc1ncc(NC(=O)c2cc(NCCN(C)C)cc(OC(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C25H28F3N9O2/c1-15-23(37-14-22(33-34-37)21-13-31-36(5)16(21)2)11-19(12-30-15)32-24(38)17-8-18(29-6-7-35(3)4)10-20(9-17)39-25(26,27)28/h8-14,29H,6-7H2,1-5H3,(H,32,38)
InChIKeyPPVMLOLYKXXOKN-UHFFFAOYSA-N
MW543.55 g/mol
LogP3.80
Rot. Bonds9

About 3-[2-(dimethylamino)ethylamino]-N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethoxy)benzamide

3-[2-(dimethylamino)ethylamino]-N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethoxy)benzamide (PubChem CID 70902995) has the molecular formula C25H28F3N9O2 and a molecular weight of 543.55 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethylamino]-N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethylamino]-N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethoxy)benzamide
PubChem CID70902995
Molecular FormulaC25H28F3N9O2
Molecular Weight543.55 g/mol
Exact Mass543.23
IUPAC Name3-[2-(dimethylamino)ethylamino]-N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethoxy)benzamide
SMILESCc1ncc(NC(=O)c2cc(NCCN(C)C)cc(OC(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C25H28F3N9O2/c1-15-23(37-14-22(33-34-37)21-13-31-36(5)16(21)2)11-19(12-30-15)32-24(38)17-8-18(29-6-7-35(3)4)10-20(9-17)39-25(26,27)28/h8-14,29H,6-7H2,1-5H3,(H,32,38)
InChIKeyPPVMLOLYKXXOKN-UHFFFAOYSA-N
XLogP3.80
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-[4-iminopentan-2-yl(methyl)amino]-5-(trifluoromethoxy)benzamide
CID 174626881
N-[3-(3,3-dimethylbutyl)-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366451
N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide
CID 58563327
5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 70903013
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide
CID 45255705
5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 58563342
N-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide
CID 70902964
N-[4-(butylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366646
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[(propan-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 58366570
N-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethoxy)benzamide
CID 70903014
N-[3-[[tert-butyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366768
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]benzamide
CID 58366825

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethylamino]-N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethoxy)benzamide?
The IUPAC name of 3-[2-(dimethylamino)ethylamino]-N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethoxy)benzamide (CID 70902995) is 3-[2-(dimethylamino)ethylamino]-N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-[2-(dimethylamino)ethylamino]-N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-[2-(dimethylamino)ethylamino]-N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethoxy)benzamide is Cc1ncc(NC(=O)c2cc(NCCN(C)C)cc(OC(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 3-[2-(dimethylamino)ethylamino]-N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethoxy)benzamide?
The InChIKey is PPVMLOLYKXXOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N9O2/c1-15-23(37-14-22(33-34-37)21-13-31-36(5)16(21)2)11-19(12-30-15)32-24(38)17-8-18(29-6-7-35(3)4)10-20(9-17)39-25(26,27)28/h8-14,29H,6-7H2,1-5H3,(H,32,38).
What are the key properties of 3-[2-(dimethylamino)ethylamino]-N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethoxy)benzamide?
3-[2-(dimethylamino)ethylamino]-N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethoxy)benzamide has a molecular weight of 543.55 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethylamino]-N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 70902995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).