3-[[4-(3-cyanophenyl)-6-[1-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid

C24H20F2N8O2 — CID 142404250

IUPAC3-[[4-(3-cyanophenyl)-6-[1-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid
SMILESCC(F)(F)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(NCCC(=O)O)n3)nn2)n1
InChIInChI=1S/C24H20F2N8O2/c1-24(25,26)21-7-3-6-17(29-21)13-34-14-20(32-33-34)19-11-18(16-5-2-4-15(10-16)12-27)30-23(31-19)28-9-8-22(35)36/h2-7,10-11,14H,8-9,13H2,1H3,(H,35,36)(H,28,30,31)
InChIKeyFCIVPCDGHDUSRA-UHFFFAOYSA-N
MW490.47 g/mol
LogP3.72
Rot. Bonds9

About 3-[[4-(3-cyanophenyl)-6-[1-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid

3-[[4-(3-cyanophenyl)-6-[1-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid (PubChem CID 142404250) has the molecular formula C24H20F2N8O2 and a molecular weight of 490.47 g/mol. Its IUPAC name is 3-[[4-(3-cyanophenyl)-6-[1-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(3-cyanophenyl)-6-[1-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid
PubChem CID142404250
Molecular FormulaC24H20F2N8O2
Molecular Weight490.47 g/mol
Exact Mass490.17
IUPAC Name3-[[4-(3-cyanophenyl)-6-[1-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid
SMILESCC(F)(F)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(NCCC(=O)O)n3)nn2)n1
InChIInChI=1S/C24H20F2N8O2/c1-24(25,26)21-7-3-6-17(29-21)13-34-14-20(32-33-34)19-11-18(16-5-2-4-15(10-16)12-27)30-23(31-19)28-9-8-22(35)36/h2-7,10-11,14H,8-9,13H2,1H3,(H,35,36)(H,28,30,31)
InChIKeyFCIVPCDGHDUSRA-UHFFFAOYSA-N
XLogP3.72
TPSA142.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-cyanophenyl)-6-[1-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-(3-cyanophenyl)-6-[1-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid (CID 142404250) is 3-[[4-(3-cyanophenyl)-6-[1-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(3-cyanophenyl)-6-[1-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(3-cyanophenyl)-6-[1-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid is CC(F)(F)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(NCCC(=O)O)n3)nn2)n1.
What is the InChIKey of 3-[[4-(3-cyanophenyl)-6-[1-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid?
The InChIKey is FCIVPCDGHDUSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N8O2/c1-24(25,26)21-7-3-6-17(29-21)13-34-14-20(32-33-34)19-11-18(16-5-2-4-15(10-16)12-27)30-23(31-19)28-9-8-22(35)36/h2-7,10-11,14H,8-9,13H2,1H3,(H,35,36)(H,28,30,31).
What are the key properties of 3-[[4-(3-cyanophenyl)-6-[1-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid?
3-[[4-(3-cyanophenyl)-6-[1-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid has a molecular weight of 490.47 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-cyanophenyl)-6-[1-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 142404250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).