5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid

C26H22F2N4O4S — CID 159987608

IUPAC5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(CC3C4CCC(CC4)C3C(=O)O)c2F)s1
InChIInChI=1S/C26H22F2N4O4S/c27-13-7-15-16(10-30-23(15)29-9-13)24-31-17(8-14-11-1-3-12(4-2-11)20(14)26(35)36)21(28)22(32-24)18-5-6-19(37-18)25(33)34/h5-7,9-12,14,20H,1-4,8H2,(H,29,30)(H,33,34)(H,35,36)
InChIKeyIKCGHWGDGDCBRB-UHFFFAOYSA-N
MW524.55 g/mol
LogP5.40
Rot. Bonds6

About 5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid

5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid (PubChem CID 159987608) has the molecular formula C26H22F2N4O4S and a molecular weight of 524.55 g/mol. Its IUPAC name is 5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid
PubChem CID159987608
Molecular FormulaC26H22F2N4O4S
Molecular Weight524.55 g/mol
Exact Mass524.13
IUPAC Name5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(CC3C4CCC(CC4)C3C(=O)O)c2F)s1
InChIInChI=1S/C26H22F2N4O4S/c27-13-7-15-16(10-30-23(15)29-9-13)24-31-17(8-14-11-1-3-12(4-2-11)20(14)26(35)36)21(28)22(32-24)18-5-6-19(37-18)25(33)34/h5-7,9-12,14,20H,1-4,8H2,(H,29,30)(H,33,34)(H,35,36)
InChIKeyIKCGHWGDGDCBRB-UHFFFAOYSA-N
XLogP5.40
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid (CID 159987608) is 5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid is O=C(O)c1ccc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(CC3C4CCC(CC4)C3C(=O)O)c2F)s1.
What is the InChIKey of 5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid?
The InChIKey is IKCGHWGDGDCBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O4S/c27-13-7-15-16(10-30-23(15)29-9-13)24-31-17(8-14-11-1-3-12(4-2-11)20(14)26(35)36)21(28)22(32-24)18-5-6-19(37-18)25(33)34/h5-7,9-12,14,20H,1-4,8H2,(H,29,30)(H,33,34)(H,35,36).
What are the key properties of 5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid?
5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 524.55 g/mol, XLogP of 5.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 159987608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).