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

C27H30ClF2N3O4 — CID 118908501

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

2-[4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid (PubChem CID 118908501) has the molecular formula C27H30ClF2N3O4 and a molecular weight of 534.00 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]cyclohexyl]-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]cyclohexyl]-2-methylpropanoic acid
• PubChem CID: 118908501
• Molecular Formula: C27H30ClF2N3O4
• Molecular Weight: 534.00 g/mol
• Exact Mass: 533.19
• IUPAC Name: 2-[4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid
• SMILES: CC(C)(C(=O)O)C1CCC(Oc2cc3nc(-c4c(F)cc(N5CCOCC5)cc4F)c(Cl)cc3[nH]2)CC1
• InChI: InChI=1S/C27H30ClF2N3O4/c1-27(2,26(34)35)15-3-5-17(6-4-15)37-23-14-22-21(31-23)13-18(28)25(32-22)24-19(29)11-16(12-20(24)30)33-7-9-36-10-8-33/h11-15,17,31H,3-10H2,1-2H3,(H,34,35)
• InChIKey: MRFCZSYUKVJMSR-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.00
LogP ≤ 5	6.05
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]cyclohexyl]-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]cyclohexyl]-2-methylpropanoic acid (CID 118908501) is 2-[4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-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]cyclohexyl]-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]cyclohexyl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1CCC(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]cyclohexyl]-2-methylpropanoic acid?

The InChIKey is MRFCZSYUKVJMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF2N3O4/c1-27(2,26(34)35)15-3-5-17(6-4-15)37-23-14-22-21(31-23)13-18(28)25(32-22)24-19(29)11-16(12-20(24)30)33-7-9-36-10-8-33/h11-15,17,31H,3-10H2,1-2H3,(H,34,35).

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]cyclohexyl]-2-methylpropanoic acid?

2-[4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid has a molecular weight of 534.00 g/mol, XLogP of 6.05, 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]cyclohexyl]-2-methylpropanoic acid is sourced from PubChem (CID 118908501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).