6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylpyrrolo[3,2-b]pyridine-3-carboxylic acid

C27H23Cl2N5O3 — CID 155091048

About 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylpyrrolo[3,2-b]pyridine-3-carboxylic acid

6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylpyrrolo[3,2-b]pyridine-3-carboxylic acid (PubChem CID 155091048) has the molecular formula C27H23Cl2N5O3 and a molecular weight of 536.42 g/mol. Its IUPAC name is 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylpyrrolo[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylpyrrolo[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 155091048
• Molecular Formula: C27H23Cl2N5O3
• Molecular Weight: 536.42 g/mol
• Exact Mass: 535.12
• IUPAC Name: 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylpyrrolo[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cn1cc(C(=O)O)c2ncc(N3CC4C(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4C3)cc21
• InChI: InChI=1S/C27H23Cl2N5O3/c1-33-10-19(27(35)36)24-22(33)6-14(7-31-24)34-11-17-15(18(17)12-34)4-5-16-25(32-37-26(16)13-2-3-13)23-20(28)8-30-9-21(23)29/h4-10,13,15,17-18H,2-3,11-12H2,1H3,(H,35,36)/b5-4+
• InChIKey: AXPBRYTXLCOKEI-SNAWJCMRSA-N
• XLogP: 5.90
• TPSA: 97.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.42
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylpyrrolo[3,2-b]pyridine-3-carboxylic acid?

The IUPAC name of 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylpyrrolo[3,2-b]pyridine-3-carboxylic acid (CID 155091048) is 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylpyrrolo[3,2-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylpyrrolo[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylpyrrolo[3,2-b]pyridine-3-carboxylic acid is Cn1cc(C(=O)O)c2ncc(N3CC4C(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4C3)cc21.

What is the InChIKey of 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylpyrrolo[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is AXPBRYTXLCOKEI-SNAWJCMRSA-N. The full InChI is InChI=1S/C27H23Cl2N5O3/c1-33-10-19(27(35)36)24-22(33)6-14(7-31-24)34-11-17-15(18(17)12-34)4-5-16-25(32-37-26(16)13-2-3-13)23-20(28)8-30-9-21(23)29/h4-10,13,15,17-18H,2-3,11-12H2,1H3,(H,35,36)/b5-4+.

What are the key properties of 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylpyrrolo[3,2-b]pyridine-3-carboxylic acid?

6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylpyrrolo[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 536.42 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylpyrrolo[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 155091048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).