3-[1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]benzoic acid

C22H16F2N6O2 — CID 68686803

IUPAC3-[1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]benzoic acid
SMILESCC(Nc1ncc(C#N)c(-c2cnc3c(C(F)F)cccn23)n1)c1cccc(C(=O)O)c1
InChIInChI=1S/C22H16F2N6O2/c1-12(13-4-2-5-14(8-13)21(31)32)28-22-27-10-15(9-25)18(29-22)17-11-26-20-16(19(23)24)6-3-7-30(17)20/h2-8,10-12,19H,1H3,(H,31,32)(H,27,28,29)
InChIKeySMZWWCZVIFYPHS-UHFFFAOYSA-N
MW434.41 g/mol
LogP4.47
Rot. Bonds6

About 3-[1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]benzoic acid

3-[1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]benzoic acid (PubChem CID 68686803) has the molecular formula C22H16F2N6O2 and a molecular weight of 434.41 g/mol. Its IUPAC name is 3-[1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]benzoic acid
PubChem CID68686803
Molecular FormulaC22H16F2N6O2
Molecular Weight434.41 g/mol
Exact Mass434.13
IUPAC Name3-[1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]benzoic acid
SMILESCC(Nc1ncc(C#N)c(-c2cnc3c(C(F)F)cccn23)n1)c1cccc(C(=O)O)c1
InChIInChI=1S/C22H16F2N6O2/c1-12(13-4-2-5-14(8-13)21(31)32)28-22-27-10-15(9-25)18(29-22)17-11-26-20-16(19(23)24)6-3-7-30(17)20/h2-8,10-12,19H,1H3,(H,31,32)(H,27,28,29)
InChIKeySMZWWCZVIFYPHS-UHFFFAOYSA-N
XLogP4.47
TPSA116.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]benzoic acid?
The IUPAC name of 3-[1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]benzoic acid (CID 68686803) is 3-[1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]benzoic acid?
The canonical SMILES for 3-[1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]benzoic acid is CC(Nc1ncc(C#N)c(-c2cnc3c(C(F)F)cccn23)n1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]benzoic acid?
The InChIKey is SMZWWCZVIFYPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N6O2/c1-12(13-4-2-5-14(8-13)21(31)32)28-22-27-10-15(9-25)18(29-22)17-11-26-20-16(19(23)24)6-3-7-30(17)20/h2-8,10-12,19H,1H3,(H,31,32)(H,27,28,29).
What are the key properties of 3-[1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]benzoic acid?
3-[1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]benzoic acid has a molecular weight of 434.41 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]benzoic acid is sourced from PubChem (CID 68686803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).