2-[5-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid

C24H21FN4O3 — CID 90412399

About 2-[5-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid

2-[5-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid (PubChem CID 90412399) has the molecular formula C24H21FN4O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-[5-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid
• PubChem CID: 90412399
• Molecular Formula: C24H21FN4O3
• Molecular Weight: 432.46 g/mol
• Exact Mass: 432.16
• IUPAC Name: 2-[5-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid
• SMILES: COc1ccc(F)cc1-c1c(C#N)cnc2[nH]c(C3=CC4CN(CC(=O)O)CC4C3)cc12
• InChI: InChI=1S/C24H21FN4O3/c1-32-21-3-2-17(25)6-18(21)23-16(8-26)9-27-24-19(23)7-20(28-24)13-4-14-10-29(12-22(30)31)11-15(14)5-13/h2-4,6-7,9,14-15H,5,10-12H2,1H3,(H,27,28)(H,30,31)
• InChIKey: PYJYNKKSIBIBKU-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 102.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.46
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid?

The IUPAC name of 2-[5-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid (CID 90412399) is 2-[5-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid.

What is the SMILES notation for 2-[5-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid?

The canonical SMILES for 2-[5-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid is COc1ccc(F)cc1-c1c(C#N)cnc2[nH]c(C3=CC4CN(CC(=O)O)CC4C3)cc12.

What is the InChIKey of 2-[5-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid?

The InChIKey is PYJYNKKSIBIBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3/c1-32-21-3-2-17(25)6-18(21)23-16(8-26)9-27-24-19(23)7-20(28-24)13-4-14-10-29(12-22(30)31)11-15(14)5-13/h2-4,6-7,9,14-15H,5,10-12H2,1H3,(H,27,28)(H,30,31).

What are the key properties of 2-[5-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid?

2-[5-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid has a molecular weight of 432.46 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid is sourced from PubChem (CID 90412399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).