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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Related Compounds

CID 121454909
CID 121454909
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CID 121455652
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CID 121455673
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CID 121455810
CID 121455810
CID 146315981
CID 146315981
CID 23647107
CID 23647107
CID 44440659
CID 44440659
CID 137649218
CID 137649218
CID 155527082
CID 155527082
CID 16746121
CID 16746121
CID 44422549
CID 44422549

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).