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

C26H25F2N3O3 — CID 90426474

IUPAC4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C26H25F2N3O3/c1-15-23(16(2)34-30-15)20-11-22-24(29-12-20)21(18-3-5-19(6-4-18)25(32)33)14-31(22)13-17-7-9-26(27,28)10-8-17/h3-6,11-12,14,17H,7-10,13H2,1-2H3,(H,32,33)
InChIKeyDTMVBMDAHPCQDW-UHFFFAOYSA-N
MW465.50 g/mol
LogP6.50
Rot. Bonds5

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

4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (PubChem CID 90426474) has the molecular formula C26H25F2N3O3 and a molecular weight of 465.50 g/mol. Its IUPAC name is 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
PubChem CID90426474
Molecular FormulaC26H25F2N3O3
Molecular Weight465.50 g/mol
Exact Mass465.19
IUPAC Name4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C26H25F2N3O3/c1-15-23(16(2)34-30-15)20-11-22-24(29-12-20)21(18-3-5-19(6-4-18)25(32)33)14-31(22)13-17-7-9-26(27,28)10-8-17/h3-6,11-12,14,17H,7-10,13H2,1-2H3,(H,32,33)
InChIKeyDTMVBMDAHPCQDW-UHFFFAOYSA-N
XLogP6.50
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (CID 90426474) is 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(CC3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The InChIKey is DTMVBMDAHPCQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O3/c1-15-23(16(2)34-30-15)20-11-22-24(29-12-20)21(18-3-5-19(6-4-18)25(32)33)14-31(22)13-17-7-9-26(27,28)10-8-17/h3-6,11-12,14,17H,7-10,13H2,1-2H3,(H,32,33).
What are the key properties of 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid has a molecular weight of 465.50 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 90426474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).