3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-methylamino]propanoic acid

C24H24F2N6O4 — CID 169192801

IUPAC3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1ccc2c(c1)CCN2c1noc(-c2cnc(OC(CF)CF)c(C#N)c2)n1
InChIInChI=1S/C24H24F2N6O4/c1-31(6-5-21(33)34)14-15-2-3-20-16(8-15)4-7-32(20)24-29-23(36-30-24)18-9-17(12-27)22(28-13-18)35-19(10-25)11-26/h2-3,8-9,13,19H,4-7,10-11,14H2,1H3,(H,33,34)
InChIKeyVCLCGJTWQVPNPR-UHFFFAOYSA-N
MW498.49 g/mol
LogP3.29
Rot. Bonds11

About 3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-methylamino]propanoic acid

3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-methylamino]propanoic acid (PubChem CID 169192801) has the molecular formula C24H24F2N6O4 and a molecular weight of 498.49 g/mol. Its IUPAC name is 3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-methylamino]propanoic acid
PubChem CID169192801
Molecular FormulaC24H24F2N6O4
Molecular Weight498.49 g/mol
Exact Mass498.18
IUPAC Name3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1ccc2c(c1)CCN2c1noc(-c2cnc(OC(CF)CF)c(C#N)c2)n1
InChIInChI=1S/C24H24F2N6O4/c1-31(6-5-21(33)34)14-15-2-3-20-16(8-15)4-7-32(20)24-29-23(36-30-24)18-9-17(12-27)22(28-13-18)35-19(10-25)11-26/h2-3,8-9,13,19H,4-7,10-11,14H2,1H3,(H,33,34)
InChIKeyVCLCGJTWQVPNPR-UHFFFAOYSA-N
XLogP3.29
TPSA128.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-methylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-methylamino]propanoic acid?
The IUPAC name of 3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-methylamino]propanoic acid (CID 169192801) is 3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-methylamino]propanoic acid is CN(CCC(=O)O)Cc1ccc2c(c1)CCN2c1noc(-c2cnc(OC(CF)CF)c(C#N)c2)n1.
What is the InChIKey of 3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-methylamino]propanoic acid?
The InChIKey is VCLCGJTWQVPNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O4/c1-31(6-5-21(33)34)14-15-2-3-20-16(8-15)4-7-32(20)24-29-23(36-30-24)18-9-17(12-27)22(28-13-18)35-19(10-25)11-26/h2-3,8-9,13,19H,4-7,10-11,14H2,1H3,(H,33,34).
What are the key properties of 3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-methylamino]propanoic acid?
3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-methylamino]propanoic acid has a molecular weight of 498.49 g/mol, XLogP of 3.29, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 169192801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).