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

C24H22F5N9O3 — CID 118640146

IUPACN-[(3-fluoro-2-pyridinyl)methyl]-1-[2-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)Nc1cn(CCC(F)Cn2cc(C(=O)NCc3ncccc3F)nn2)nn1
InChIInChI=1S/C24H22F5N9O3/c25-16(12-38-13-20(33-35-38)23(40)31-11-19-18(26)5-2-7-30-19)6-8-37-14-21(34-36-37)32-22(39)10-15-3-1-4-17(9-15)41-24(27,28)29/h1-5,7,9,13-14,16H,6,8,10-12H2,(H,31,40)(H,32,39)
InChIKeyDSHXVEUTQGQYSO-UHFFFAOYSA-N
MW579.49 g/mol
LogP2.84
Rot. Bonds12

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

N-[(3-fluoro-2-pyridinyl)methyl]-1-[2-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 118640146) has the molecular formula C24H22F5N9O3 and a molecular weight of 579.49 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)methyl]-1-[2-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-fluoro-2-pyridinyl)methyl]-1-[2-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
PubChem CID118640146
Molecular FormulaC24H22F5N9O3
Molecular Weight579.49 g/mol
Exact Mass579.18
IUPAC NameN-[(3-fluoro-2-pyridinyl)methyl]-1-[2-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)Nc1cn(CCC(F)Cn2cc(C(=O)NCc3ncccc3F)nn2)nn1
InChIInChI=1S/C24H22F5N9O3/c25-16(12-38-13-20(33-35-38)23(40)31-11-19-18(26)5-2-7-30-19)6-8-37-14-21(34-36-37)32-22(39)10-15-3-1-4-17(9-15)41-24(27,28)29/h1-5,7,9,13-14,16H,6,8,10-12H2,(H,31,40)(H,32,39)
InChIKeyDSHXVEUTQGQYSO-UHFFFAOYSA-N
XLogP2.84
TPSA141.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.49
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-1-[2-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-1-[2-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide (CID 118640146) is N-[(3-fluoro-2-pyridinyl)methyl]-1-[2-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(3-fluoro-2-pyridinyl)methyl]-1-[2-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-[(3-fluoro-2-pyridinyl)methyl]-1-[2-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1cn(CCC(F)Cn2cc(C(=O)NCc3ncccc3F)nn2)nn1.
What is the InChIKey of N-[(3-fluoro-2-pyridinyl)methyl]-1-[2-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?
The InChIKey is DSHXVEUTQGQYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N9O3/c25-16(12-38-13-20(33-35-38)23(40)31-11-19-18(26)5-2-7-30-19)6-8-37-14-21(34-36-37)32-22(39)10-15-3-1-4-17(9-15)41-24(27,28)29/h1-5,7,9,13-14,16H,6,8,10-12H2,(H,31,40)(H,32,39).
What are the key properties of N-[(3-fluoro-2-pyridinyl)methyl]-1-[2-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?
N-[(3-fluoro-2-pyridinyl)methyl]-1-[2-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 579.49 g/mol, XLogP of 2.84, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-2-pyridinyl)methyl]-1-[2-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).