2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-(2-piperidin-1-ylethylcarbamoyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid

C33H43FN4O5 — CID 123941852

About 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-(2-piperidin-1-ylethylcarbamoyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid

2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-(2-piperidin-1-ylethylcarbamoyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid (PubChem CID 123941852) has the molecular formula C33H43FN4O5 and a molecular weight of 594.73 g/mol. Its IUPAC name is 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-(2-piperidin-1-ylethylcarbamoyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-(2-piperidin-1-ylethylcarbamoyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid
• PubChem CID: 123941852
• Molecular Formula: C33H43FN4O5
• Molecular Weight: 594.73 g/mol
• Exact Mass: 594.32
• IUPAC Name: 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-(2-piperidin-1-ylethylcarbamoyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid
• SMILES: Cc1nc2c(cc(C(=O)NCCN3CCCCC3)n2C)c(-c2c(C)c3c(c(F)c2OC(C)(C)C)OCCC3)c1CC(=O)O
• InChI: InChI=1S/C33H43FN4O5/c1-19-21-11-10-16-42-29(21)28(34)30(43-33(3,4)5)26(19)27-22(18-25(39)40)20(2)36-31-23(27)17-24(37(31)6)32(41)35-12-15-38-13-8-7-9-14-38/h17H,7-16,18H2,1-6H3,(H,35,41)(H,39,40)
• InChIKey: YVCUQBFVCCRVBQ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.73
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-(2-piperidin-1-ylethylcarbamoyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid?

The IUPAC name of 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-(2-piperidin-1-ylethylcarbamoyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid (CID 123941852) is 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-(2-piperidin-1-ylethylcarbamoyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid.

What is the SMILES notation for 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-(2-piperidin-1-ylethylcarbamoyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid?

The canonical SMILES for 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-(2-piperidin-1-ylethylcarbamoyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid is Cc1nc2c(cc(C(=O)NCCN3CCCCC3)n2C)c(-c2c(C)c3c(c(F)c2OC(C)(C)C)OCCC3)c1CC(=O)O.

What is the InChIKey of 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-(2-piperidin-1-ylethylcarbamoyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid?

The InChIKey is YVCUQBFVCCRVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN4O5/c1-19-21-11-10-16-42-29(21)28(34)30(43-33(3,4)5)26(19)27-22(18-25(39)40)20(2)36-31-23(27)17-24(37(31)6)32(41)35-12-15-38-13-8-7-9-14-38/h17H,7-16,18H2,1-6H3,(H,35,41)(H,39,40).

What are the key properties of 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-(2-piperidin-1-ylethylcarbamoyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid?

2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-(2-piperidin-1-ylethylcarbamoyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid has a molecular weight of 594.73 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-(2-piperidin-1-ylethylcarbamoyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid is sourced from PubChem (CID 123941852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).