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

C27H29ClF3N3O4 — CID 118908721

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

2-[4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid (PubChem CID 118908721) has the molecular formula C27H29ClF3N3O4 and a molecular weight of 551.99 g/mol. Its IUPAC name is 2-[4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid
• PubChem CID: 118908721
• Molecular Formula: C27H29ClF3N3O4
• Molecular Weight: 551.99 g/mol
• Exact Mass: 551.18
• IUPAC Name: 2-[4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid
• SMILES: CC(C)(C(=O)O)C1(F)CCC(Oc2cc3nc(-c4c(F)cc(N5CCOCC5)cc4F)c(Cl)cc3[nH]2)CC1
• InChI: InChI=1S/C27H29ClF3N3O4/c1-26(2,25(35)36)27(31)5-3-16(4-6-27)38-22-14-21-20(32-22)13-17(28)24(33-21)23-18(29)11-15(12-19(23)30)34-7-9-37-10-8-34/h11-14,16,32H,3-10H2,1-2H3,(H,35,36)
• InChIKey: WPRLGPMZCRQWJT-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.99
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid (CID 118908721) is 2-[4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1(F)CCC(Oc2cc3nc(-c4c(F)cc(N5CCOCC5)cc4F)c(Cl)cc3[nH]2)CC1.

What is the InChIKey of 2-[4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid?

The InChIKey is WPRLGPMZCRQWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3N3O4/c1-26(2,25(35)36)27(31)5-3-16(4-6-27)38-22-14-21-20(32-22)13-17(28)24(33-21)23-18(29)11-15(12-19(23)30)34-7-9-37-10-8-34/h11-14,16,32H,3-10H2,1-2H3,(H,35,36).

What are the key properties of 2-[4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid?

2-[4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid has a molecular weight of 551.99 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid is sourced from PubChem (CID 118908721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).