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

C27H30ClF2N3O4 — CID 118908899

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

2-[4-[[6-chloro-5-[2,6-difluoro-4-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid (PubChem CID 118908899) 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-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]-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-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid
• PubChem CID: 118908899
• Molecular Formula: C27H30ClF2N3O4
• Molecular Weight: 534.00 g/mol
• Exact Mass: 533.19
• IUPAC Name: 2-[4-[[6-chloro-5-[2,6-difluoro-4-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid
• SMILES: CC(C)(C(=O)O)C1CCC(Oc2cc3nc(-c4c(F)cc(N5CC[C@@H](O)C5)cc4F)c(Cl)cc3[nH]2)CC1
• InChI: InChI=1S/C27H30ClF2N3O4/c1-27(2,26(35)36)14-3-5-17(6-4-14)37-23-12-22-21(31-23)11-18(28)25(32-22)24-19(29)9-15(10-20(24)30)33-8-7-16(34)13-33/h9-12,14,16-17,31,34H,3-8,13H2,1-2H3,(H,35,36)/t14?,16-,17?/m1/s1
• InChIKey: SVLCYGUCKAOMHB-ARWYELJZSA-N
• XLogP: 5.78
• TPSA: 98.68 Ų
• H-Bond Donors: 3
• 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	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-chloro-5-[2,6-difluoro-4-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]-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-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid (CID 118908899) is 2-[4-[[6-chloro-5-[2,6-difluoro-4-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]-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-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]-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-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1CCC(Oc2cc3nc(-c4c(F)cc(N5CC[C@@H](O)C5)cc4F)c(Cl)cc3[nH]2)CC1.

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

The InChIKey is SVLCYGUCKAOMHB-ARWYELJZSA-N. The full InChI is InChI=1S/C27H30ClF2N3O4/c1-27(2,26(35)36)14-3-5-17(6-4-14)37-23-12-22-21(31-23)11-18(28)25(32-22)24-19(29)9-15(10-20(24)30)33-8-7-16(34)13-33/h9-12,14,16-17,31,34H,3-8,13H2,1-2H3,(H,35,36)/t14?,16-,17?/m1/s1.

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

2-[4-[[6-chloro-5-[2,6-difluoro-4-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid has a molecular weight of 534.00 g/mol, XLogP of 5.78, 6 rotatable bonds, 3 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-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid is sourced from PubChem (CID 118908899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).