5-methyl-N-[5-[4-[2-[5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

C34H23F6N13O3 — CID 139322980

IUPAC5-methyl-N-[5-[4-[2-[5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2nnc(-c3cc(-c4ccnc(-c5nnc(NC(=O)Cc6ccc(OC(F)(F)F)cc6)[nH]5)c4)ccn3)[nH]2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C34H23F6N13O3/c1-17-23(16-44-53(17)26-7-4-21(15-43-26)33(35,36)37)30(55)48-32-47-29(50-52-32)25-14-20(9-11-42-25)19-8-10-41-24(13-19)28-46-31(51-49-28)45-27(54)12-18-2-5-22(6-3-18)56-34(38,39)40/h2-11,13-16H,12H2,1H3,(H2,45,46,49,51,54)(H2,47,48,50,52,55)
InChIKeyIWXCQVJNADABBO-UHFFFAOYSA-N
MW775.63 g/mol
LogP5.95
Rot. Bonds10

About 5-methyl-N-[5-[4-[2-[5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

5-methyl-N-[5-[4-[2-[5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (PubChem CID 139322980) has the molecular formula C34H23F6N13O3 and a molecular weight of 775.63 g/mol. Its IUPAC name is 5-methyl-N-[5-[4-[2-[5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[5-[4-[2-[5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
PubChem CID139322980
Molecular FormulaC34H23F6N13O3
Molecular Weight775.63 g/mol
Exact Mass775.20
IUPAC Name5-methyl-N-[5-[4-[2-[5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2nnc(-c3cc(-c4ccnc(-c5nnc(NC(=O)Cc6ccc(OC(F)(F)F)cc6)[nH]5)c4)ccn3)[nH]2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C34H23F6N13O3/c1-17-23(16-44-53(17)26-7-4-21(15-43-26)33(35,36)37)30(55)48-32-47-29(50-52-32)25-14-20(9-11-42-25)19-8-10-41-24(13-19)28-46-31(51-49-28)45-27(54)12-18-2-5-22(6-3-18)56-34(38,39)40/h2-11,13-16H,12H2,1H3,(H2,45,46,49,51,54)(H2,47,48,50,52,55)
InChIKeyIWXCQVJNADABBO-UHFFFAOYSA-N
XLogP5.95
TPSA207.06 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.63
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 5-methyl-N-[5-[4-[2-[5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[5-[4-[2-[5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of 5-methyl-N-[5-[4-[2-[5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (CID 139322980) is 5-methyl-N-[5-[4-[2-[5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[5-[4-[2-[5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-[5-[4-[2-[5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is Cc1c(C(=O)Nc2nnc(-c3cc(-c4ccnc(-c5nnc(NC(=O)Cc6ccc(OC(F)(F)F)cc6)[nH]5)c4)ccn3)[nH]2)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 5-methyl-N-[5-[4-[2-[5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is IWXCQVJNADABBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23F6N13O3/c1-17-23(16-44-53(17)26-7-4-21(15-43-26)33(35,36)37)30(55)48-32-47-29(50-52-32)25-14-20(9-11-42-25)19-8-10-41-24(13-19)28-46-31(51-49-28)45-27(54)12-18-2-5-22(6-3-18)56-34(38,39)40/h2-11,13-16H,12H2,1H3,(H2,45,46,49,51,54)(H2,47,48,50,52,55).
What are the key properties of 5-methyl-N-[5-[4-[2-[5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
5-methyl-N-[5-[4-[2-[5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 775.63 g/mol, XLogP of 5.95, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[5-[4-[2-[5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 139322980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).