5-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid

C25H21F2N3O4 — CID 118243511

IUPAC5-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2cc3nc(-c4c(F)cc(N5CCOCC5)cc4F)ccc3[nH]2)cc1C(=O)O
InChIInChI=1S/C25H21F2N3O4/c1-14-2-3-16(12-17(14)25(31)32)34-23-13-22-20(29-23)4-5-21(28-22)24-18(26)10-15(11-19(24)27)30-6-8-33-9-7-30/h2-5,10-13,29H,6-9H2,1H3,(H,31,32)
InChIKeyHULXSPNSRFLHRV-UHFFFAOYSA-N
MW465.46 g/mol
LogP5.14
Rot. Bonds5

About 5-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid

5-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 118243511) has the molecular formula C25H21F2N3O4 and a molecular weight of 465.46 g/mol. Its IUPAC name is 5-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid
PubChem CID118243511
Molecular FormulaC25H21F2N3O4
Molecular Weight465.46 g/mol
Exact Mass465.15
IUPAC Name5-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2cc3nc(-c4c(F)cc(N5CCOCC5)cc4F)ccc3[nH]2)cc1C(=O)O
InChIInChI=1S/C25H21F2N3O4/c1-14-2-3-16(12-17(14)25(31)32)34-23-13-22-20(29-23)4-5-21(28-22)24-18(26)10-15(11-19(24)27)30-6-8-33-9-7-30/h2-5,10-13,29H,6-9H2,1H3,(H,31,32)
InChIKeyHULXSPNSRFLHRV-UHFFFAOYSA-N
XLogP5.14
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.46
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid (CID 118243511) is 5-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2cc3nc(-c4c(F)cc(N5CCOCC5)cc4F)ccc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is HULXSPNSRFLHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O4/c1-14-2-3-16(12-17(14)25(31)32)34-23-13-22-20(29-23)4-5-21(28-22)24-18(26)10-15(11-19(24)27)30-6-8-33-9-7-30/h2-5,10-13,29H,6-9H2,1H3,(H,31,32).
What are the key properties of 5-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid?
5-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 465.46 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 118243511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).