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

C26H28F3N9O2 — CID 45255517

IUPACN-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide
SMILESCc1ncc(NC(=O)c2cc(OC(F)(F)F)cc(N3CCN(C)CC3)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C26H28F3N9O2/c1-16-24(38-15-23(33-34-38)22-14-31-36(4)17(22)2)11-19(13-30-16)32-25(39)18-9-20(37-7-5-35(3)6-8-37)12-21(10-18)40-26(27,28)29/h9-15H,5-8H2,1-4H3,(H,32,39)
InChIKeyUNLRQXHLWHLSDO-UHFFFAOYSA-N
MW555.57 g/mol
LogP3.58
Rot. Bonds6

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

N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide (PubChem CID 45255517) has the molecular formula C26H28F3N9O2 and a molecular weight of 555.57 g/mol. Its IUPAC name is N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide
PubChem CID45255517
Molecular FormulaC26H28F3N9O2
Molecular Weight555.57 g/mol
Exact Mass555.23
IUPAC NameN-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide
SMILESCc1ncc(NC(=O)c2cc(OC(F)(F)F)cc(N3CCN(C)CC3)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C26H28F3N9O2/c1-16-24(38-15-23(33-34-38)22-14-31-36(4)17(22)2)11-19(13-30-16)32-25(39)18-9-20(37-7-5-35(3)6-8-37)12-21(10-18)40-26(27,28)29/h9-15H,5-8H2,1-4H3,(H,32,39)
InChIKeyUNLRQXHLWHLSDO-UHFFFAOYSA-N
XLogP3.58
TPSA106.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.57
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide?
The IUPAC name of N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide (CID 45255517) is N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide is Cc1ncc(NC(=O)c2cc(OC(F)(F)F)cc(N3CCN(C)CC3)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide?
The InChIKey is UNLRQXHLWHLSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N9O2/c1-16-24(38-15-23(33-34-38)22-14-31-36(4)17(22)2)11-19(13-30-16)32-25(39)18-9-20(37-7-5-35(3)6-8-37)12-21(10-18)40-26(27,28)29/h9-15H,5-8H2,1-4H3,(H,32,39).
What are the key properties of N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide?
N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide has a molecular weight of 555.57 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 45255517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).