4-[[4-cyano-5-(difluoromethyl)-2-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]pyrazol-3-yl]methoxy]benzoic acid

C28H20F2N6O5 — CID 146503928

IUPAC4-[[4-cyano-5-(difluoromethyl)-2-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]pyrazol-3-yl]methoxy]benzoic acid
SMILESCc1nc2ncc(N(C)C(=O)c3cccc(-n4nc(C(F)F)c(C#N)c4COc4ccc(C(=O)O)cc4)c3)cc2o1
InChIInChI=1S/C28H20F2N6O5/c1-15-33-26-23(41-15)11-19(13-32-26)35(2)27(37)17-4-3-5-18(10-17)36-22(21(12-31)24(34-36)25(29)30)14-40-20-8-6-16(7-9-20)28(38)39/h3-11,13,25H,14H2,1-2H3,(H,38,39)
InChIKeyFWNGYKCMSNUCLI-UHFFFAOYSA-N
MW558.50 g/mol
LogP5.08
Rot. Bonds8

About 4-[[4-cyano-5-(difluoromethyl)-2-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]pyrazol-3-yl]methoxy]benzoic acid

4-[[4-cyano-5-(difluoromethyl)-2-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]pyrazol-3-yl]methoxy]benzoic acid (PubChem CID 146503928) has the molecular formula C28H20F2N6O5 and a molecular weight of 558.50 g/mol. Its IUPAC name is 4-[[4-cyano-5-(difluoromethyl)-2-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]pyrazol-3-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[4-cyano-5-(difluoromethyl)-2-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]pyrazol-3-yl]methoxy]benzoic acid
PubChem CID146503928
Molecular FormulaC28H20F2N6O5
Molecular Weight558.50 g/mol
Exact Mass558.15
IUPAC Name4-[[4-cyano-5-(difluoromethyl)-2-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]pyrazol-3-yl]methoxy]benzoic acid
SMILESCc1nc2ncc(N(C)C(=O)c3cccc(-n4nc(C(F)F)c(C#N)c4COc4ccc(C(=O)O)cc4)c3)cc2o1
InChIInChI=1S/C28H20F2N6O5/c1-15-33-26-23(41-15)11-19(13-32-26)35(2)27(37)17-4-3-5-18(10-17)36-22(21(12-31)24(34-36)25(29)30)14-40-20-8-6-16(7-9-20)28(38)39/h3-11,13,25H,14H2,1-2H3,(H,38,39)
InChIKeyFWNGYKCMSNUCLI-UHFFFAOYSA-N
XLogP5.08
TPSA147.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.50
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyano-5-(difluoromethyl)-2-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]pyrazol-3-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[4-cyano-5-(difluoromethyl)-2-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]pyrazol-3-yl]methoxy]benzoic acid (CID 146503928) is 4-[[4-cyano-5-(difluoromethyl)-2-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]pyrazol-3-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[4-cyano-5-(difluoromethyl)-2-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]pyrazol-3-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[4-cyano-5-(difluoromethyl)-2-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]pyrazol-3-yl]methoxy]benzoic acid is Cc1nc2ncc(N(C)C(=O)c3cccc(-n4nc(C(F)F)c(C#N)c4COc4ccc(C(=O)O)cc4)c3)cc2o1.
What is the InChIKey of 4-[[4-cyano-5-(difluoromethyl)-2-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]pyrazol-3-yl]methoxy]benzoic acid?
The InChIKey is FWNGYKCMSNUCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N6O5/c1-15-33-26-23(41-15)11-19(13-32-26)35(2)27(37)17-4-3-5-18(10-17)36-22(21(12-31)24(34-36)25(29)30)14-40-20-8-6-16(7-9-20)28(38)39/h3-11,13,25H,14H2,1-2H3,(H,38,39).
What are the key properties of 4-[[4-cyano-5-(difluoromethyl)-2-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]pyrazol-3-yl]methoxy]benzoic acid?
4-[[4-cyano-5-(difluoromethyl)-2-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]pyrazol-3-yl]methoxy]benzoic acid has a molecular weight of 558.50 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyano-5-(difluoromethyl)-2-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]pyrazol-3-yl]methoxy]benzoic acid is sourced from PubChem (CID 146503928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).