2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-[5-[6-[3-[[2-[(3-methoxyphenyl)methoxy]acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]acetamide

C34H29F3N14O4 — CID 129301391

IUPAC2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-[5-[6-[3-[[2-[(3-methoxyphenyl)methoxy]acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]acetamide
SMILESCOc1cccc(COCC(=O)Nc2n[nH]c(-c3ccc(-c4ccc(-c5nc(NC(=O)Cc6c(C)nc7nc(C(F)(F)F)nn7c6C)n[nH]5)nc4)cn3)n2)c1
InChIInChI=1S/C34H29F3N14O4/c1-17-23(18(2)51-33(40-17)45-30(50-51)34(35,36)37)12-26(52)41-31-43-28(46-48-31)24-9-7-20(13-38-24)21-8-10-25(39-14-21)29-44-32(49-47-29)42-27(53)16-55-15-19-5-4-6-22(11-19)54-3/h4-11,13-14H,12,15-16H2,1-3H3,(H2,41,43,46,48,52)(H2,42,44,47,49,53)
InChIKeyPPMDVPVQUHNSAY-UHFFFAOYSA-N
MW754.69 g/mol
LogP4.13
Rot. Bonds12

About 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-[5-[6-[3-[[2-[(3-methoxyphenyl)methoxy]acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]acetamide

2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-[5-[6-[3-[[2-[(3-methoxyphenyl)methoxy]acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]acetamide (PubChem CID 129301391) has the molecular formula C34H29F3N14O4 and a molecular weight of 754.69 g/mol. Its IUPAC name is 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-[5-[6-[3-[[2-[(3-methoxyphenyl)methoxy]acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-[5-[6-[3-[[2-[(3-methoxyphenyl)methoxy]acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]acetamide
PubChem CID129301391
Molecular FormulaC34H29F3N14O4
Molecular Weight754.69 g/mol
Exact Mass754.24
IUPAC Name2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-[5-[6-[3-[[2-[(3-methoxyphenyl)methoxy]acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]acetamide
SMILESCOc1cccc(COCC(=O)Nc2n[nH]c(-c3ccc(-c4ccc(-c5nc(NC(=O)Cc6c(C)nc7nc(C(F)(F)F)nn7c6C)n[nH]5)nc4)cn3)n2)c1
InChIInChI=1S/C34H29F3N14O4/c1-17-23(18(2)51-33(40-17)45-30(50-51)34(35,36)37)12-26(52)41-31-43-28(46-48-31)24-9-7-20(13-38-24)21-8-10-25(39-14-21)29-44-32(49-47-29)42-27(53)16-55-15-19-5-4-6-22(11-19)54-3/h4-11,13-14H,12,15-16H2,1-3H3,(H2,41,43,46,48,52)(H2,42,44,47,49,53)
InChIKeyPPMDVPVQUHNSAY-UHFFFAOYSA-N
XLogP4.13
TPSA228.66 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.69
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-[5-[6-[3-[[2-[(3-methoxyphenyl)methoxy]acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-[5-[6-[3-[[2-[(3-methoxyphenyl)methoxy]acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-[5-[6-[3-[[2-[(3-methoxyphenyl)methoxy]acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]acetamide (CID 129301391) is 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-[5-[6-[3-[[2-[(3-methoxyphenyl)methoxy]acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-[5-[6-[3-[[2-[(3-methoxyphenyl)methoxy]acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-[5-[6-[3-[[2-[(3-methoxyphenyl)methoxy]acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]acetamide is COc1cccc(COCC(=O)Nc2n[nH]c(-c3ccc(-c4ccc(-c5nc(NC(=O)Cc6c(C)nc7nc(C(F)(F)F)nn7c6C)n[nH]5)nc4)cn3)n2)c1.
What is the InChIKey of 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-[5-[6-[3-[[2-[(3-methoxyphenyl)methoxy]acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]acetamide?
The InChIKey is PPMDVPVQUHNSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F3N14O4/c1-17-23(18(2)51-33(40-17)45-30(50-51)34(35,36)37)12-26(52)41-31-43-28(46-48-31)24-9-7-20(13-38-24)21-8-10-25(39-14-21)29-44-32(49-47-29)42-27(53)16-55-15-19-5-4-6-22(11-19)54-3/h4-11,13-14H,12,15-16H2,1-3H3,(H2,41,43,46,48,52)(H2,42,44,47,49,53).
What are the key properties of 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-[5-[6-[3-[[2-[(3-methoxyphenyl)methoxy]acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]acetamide?
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-[5-[6-[3-[[2-[(3-methoxyphenyl)methoxy]acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]acetamide has a molecular weight of 754.69 g/mol, XLogP of 4.13, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-[5-[6-[3-[[2-[(3-methoxyphenyl)methoxy]acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 129301391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).