4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid

C26H25F2N3O3 — CID 90426475

IUPAC4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)c[nH]c2c1CC1CCC(F)(F)CC1
InChIInChI=1S/C26H25F2N3O3/c1-14-22(15(2)34-31-14)21-13-30-24-20(17-3-5-18(6-4-17)25(32)33)12-29-23(24)19(21)11-16-7-9-26(27,28)10-8-16/h3-6,12-13,16,29H,7-11H2,1-2H3,(H,32,33)
InChIKeyWBBOKJDJUXPFON-UHFFFAOYSA-N
MW465.50 g/mol
LogP6.57
Rot. Bonds5

About 4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid

4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (PubChem CID 90426475) has the molecular formula C26H25F2N3O3 and a molecular weight of 465.50 g/mol. Its IUPAC name is 4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
PubChem CID90426475
Molecular FormulaC26H25F2N3O3
Molecular Weight465.50 g/mol
Exact Mass465.19
IUPAC Name4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)c[nH]c2c1CC1CCC(F)(F)CC1
InChIInChI=1S/C26H25F2N3O3/c1-14-22(15(2)34-31-14)21-13-30-24-20(17-3-5-18(6-4-17)25(32)33)12-29-23(24)19(21)11-16-7-9-26(27,28)10-8-16/h3-6,12-13,16,29H,7-11H2,1-2H3,(H,32,33)
InChIKeyWBBOKJDJUXPFON-UHFFFAOYSA-N
XLogP6.57
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (CID 90426475) is 4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)c[nH]c2c1CC1CCC(F)(F)CC1.
What is the InChIKey of 4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The InChIKey is WBBOKJDJUXPFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O3/c1-14-22(15(2)34-31-14)21-13-30-24-20(17-3-5-18(6-4-17)25(32)33)12-29-23(24)19(21)11-16-7-9-26(27,28)10-8-16/h3-6,12-13,16,29H,7-11H2,1-2H3,(H,32,33).
What are the key properties of 4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid has a molecular weight of 465.50 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 90426475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).