5-[4-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-4,5-dihydrotriazol-1-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C54H61F6N17O2 — CID 91188757

IUPAC5-[4-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-4,5-dihydrotriazol-1-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCCN1CCN(c2cc(C(F)(F)F)cc(NC(=O)c3cnc(CCn4ncc(C5CN(c6cc(C(=O)Nc7cc(C(F)(F)F)cc(N8CCCC8)c7C)cnc6C)N=N5)c4C)c(N4CC(c5cnn(C)c5C)N=N4)c3)c2C)CC1
InChIInChI=1S/C54H61F6N17O2/c1-8-72-15-17-74(18-16-72)48-24-39(54(58,59)60)22-44(32(48)3)66-52(79)37-20-50(77-30-45(67-70-77)40-27-63-71(7)34(40)5)42(62-26-37)11-14-75-35(6)41(28-64-75)46-29-76(69-68-46)49-19-36(25-61-33(49)4)51(78)65-43-21-38(53(55,56)57)23-47(31(43)2)73-12-9-10-13-73/h19-28,45-46H,8-18,29-30H2,1-7H3,(H,65,78)(H,66,79)
InChIKeyINVNMKODAWAQKX-UHFFFAOYSA-N
MW1094.19 g/mol
LogP10.33
Rot. Bonds14

About 5-[4-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-4,5-dihydrotriazol-1-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide

5-[4-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-4,5-dihydrotriazol-1-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 91188757) has the molecular formula C54H61F6N17O2 and a molecular weight of 1094.19 g/mol. Its IUPAC name is 5-[4-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-4,5-dihydrotriazol-1-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-4,5-dihydrotriazol-1-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID91188757
Molecular FormulaC54H61F6N17O2
Molecular Weight1094.19 g/mol
Exact Mass1093.51
IUPAC Name5-[4-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-4,5-dihydrotriazol-1-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCCN1CCN(c2cc(C(F)(F)F)cc(NC(=O)c3cnc(CCn4ncc(C5CN(c6cc(C(=O)Nc7cc(C(F)(F)F)cc(N8CCCC8)c7C)cnc6C)N=N5)c4C)c(N4CC(c5cnn(C)c5C)N=N4)c3)c2C)CC1
InChIInChI=1S/C54H61F6N17O2/c1-8-72-15-17-74(18-16-72)48-24-39(54(58,59)60)22-44(32(48)3)66-52(79)37-20-50(77-30-45(67-70-77)40-27-63-71(7)34(40)5)42(62-26-37)11-14-75-35(6)41(28-64-75)46-29-76(69-68-46)49-19-36(25-61-33(49)4)51(78)65-43-21-38(53(55,56)57)23-47(31(43)2)73-12-9-10-13-73/h19-28,45-46H,8-18,29-30H2,1-7H3,(H,65,78)(H,66,79)
InChIKeyINVNMKODAWAQKX-UHFFFAOYSA-N
XLogP10.33
TPSA185.26 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.19
LogP ≤ 510.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze 5-[4-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-4,5-dihydrotriazol-1-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide with MolForge

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Related Compounds

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
US12473304, Example 93
CID 156828904
US12473304, Example 95
CID 156828907
US12473304, Example 356
CID 156829110
US12473304, Example 355
CID 156829123
US12473304, Example 373
CID 156829376
US20240335431, Example 36
CID 172193293
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide;hydrochloride
CID 171358021
4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)pyridin-3-yl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 25170190
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 25170584
N-[3-(4-cyclopentylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 25170768
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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-4,5-dihydrotriazol-1-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-[4-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-4,5-dihydrotriazol-1-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 91188757) is 5-[4-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-4,5-dihydrotriazol-1-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[4-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-4,5-dihydrotriazol-1-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[4-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-4,5-dihydrotriazol-1-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CCN1CCN(c2cc(C(F)(F)F)cc(NC(=O)c3cnc(CCn4ncc(C5CN(c6cc(C(=O)Nc7cc(C(F)(F)F)cc(N8CCCC8)c7C)cnc6C)N=N5)c4C)c(N4CC(c5cnn(C)c5C)N=N4)c3)c2C)CC1.
What is the InChIKey of 5-[4-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-4,5-dihydrotriazol-1-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is INVNMKODAWAQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61F6N17O2/c1-8-72-15-17-74(18-16-72)48-24-39(54(58,59)60)22-44(32(48)3)66-52(79)37-20-50(77-30-45(67-70-77)40-27-63-71(7)34(40)5)42(62-26-37)11-14-75-35(6)41(28-64-75)46-29-76(69-68-46)49-19-36(25-61-33(49)4)51(78)65-43-21-38(53(55,56)57)23-47(31(43)2)73-12-9-10-13-73/h19-28,45-46H,8-18,29-30H2,1-7H3,(H,65,78)(H,66,79).
What are the key properties of 5-[4-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-4,5-dihydrotriazol-1-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
5-[4-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-4,5-dihydrotriazol-1-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 1094.19 g/mol, XLogP of 10.33, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-4,5-dihydrotriazol-1-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 91188757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).