1-[3-fluoro-4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

C25H24F5N9O3 — CID 118640334

IUPAC1-[3-fluoro-4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESCc1ccc(CC(=O)Nc2cn(CC(F)CCn3cc(C(=O)NCc4cc(OC(F)(F)F)ccc4F)nn3)nn2)cn1
InChIInChI=1S/C25H24F5N9O3/c1-15-2-3-16(10-31-15)8-23(40)33-22-14-39(37-35-22)12-18(26)6-7-38-13-21(34-36-38)24(41)32-11-17-9-19(4-5-20(17)27)42-25(28,29)30/h2-5,9-10,13-14,18H,6-8,11-12H2,1H3,(H,32,41)(H,33,40)
InChIKeyCGSOOORVJMCPKP-UHFFFAOYSA-N
MW593.52 g/mol
LogP3.15
Rot. Bonds12

About 1-[3-fluoro-4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

1-[3-fluoro-4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118640334) has the molecular formula C25H24F5N9O3 and a molecular weight of 593.52 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
PubChem CID118640334
Molecular FormulaC25H24F5N9O3
Molecular Weight593.52 g/mol
Exact Mass593.19
IUPAC Name1-[3-fluoro-4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESCc1ccc(CC(=O)Nc2cn(CC(F)CCn3cc(C(=O)NCc4cc(OC(F)(F)F)ccc4F)nn3)nn2)cn1
InChIInChI=1S/C25H24F5N9O3/c1-15-2-3-16(10-31-15)8-23(40)33-22-14-39(37-35-22)12-18(26)6-7-38-13-21(34-36-38)24(41)32-11-17-9-19(4-5-20(17)27)42-25(28,29)30/h2-5,9-10,13-14,18H,6-8,11-12H2,1H3,(H,32,41)(H,33,40)
InChIKeyCGSOOORVJMCPKP-UHFFFAOYSA-N
XLogP3.15
TPSA141.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.52
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

US10344025, Example 255
CID 118627264
US10344025, Example 192
CID 118626789
US10344025, Example 157
CID 118640266
US10344025, Example 169
CID 118640559
US10344025, Example 526
CID 118640645
US10344025, Example 529
CID 118640647
US10344025, Example 551
CID 118641004
US10344025, Example 528
CID 118646547
US10344025, Example 527
CID 118646689
US10344025, Example 549
CID 118646694
1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;hydrochloride
CID 162675257
2-(4-Fluorophenylamino)-N-((1-(3-phenoxybenzyl)-1H-1,2,3-triazol4-yl)methyl)nicotinamide
CID 90680998

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[3-fluoro-4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118640334) is 1-[3-fluoro-4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[3-fluoro-4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[3-fluoro-4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is Cc1ccc(CC(=O)Nc2cn(CC(F)CCn3cc(C(=O)NCc4cc(OC(F)(F)F)ccc4F)nn3)nn2)cn1.
What is the InChIKey of 1-[3-fluoro-4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is CGSOOORVJMCPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F5N9O3/c1-15-2-3-16(10-31-15)8-23(40)33-22-14-39(37-35-22)12-18(26)6-7-38-13-21(34-36-38)24(41)32-11-17-9-19(4-5-20(17)27)42-25(28,29)30/h2-5,9-10,13-14,18H,6-8,11-12H2,1H3,(H,32,41)(H,33,40).
What are the key properties of 1-[3-fluoro-4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
1-[3-fluoro-4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 593.52 g/mol, XLogP of 3.15, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118640334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).