2-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid

C31H29FN4O4 — CID 123728441

About 2-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid

2-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid (PubChem CID 123728441) has the molecular formula C31H29FN4O4 and a molecular weight of 540.60 g/mol. Its IUPAC name is 2-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid
• PubChem CID: 123728441
• Molecular Formula: C31H29FN4O4
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.22
• IUPAC Name: 2-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid
• SMILES: Cc1nc2c(cc(-c3ccnc(-c4c(C)noc4C)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1CC(=O)O
• InChI: InChI=1S/C31H29FN4O4/c1-15-20-7-6-10-39-30(20)24(32)12-21(15)29-22(14-27(37)38)16(2)34-31-23(29)13-26(36(31)5)19-8-9-33-25(11-19)28-17(3)35-40-18(28)4/h8-9,11-13H,6-7,10,14H2,1-5H3,(H,37,38)
• InChIKey: AZFCIZJDFDJFGG-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 103.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid?

The IUPAC name of 2-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid (CID 123728441) is 2-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid?

The canonical SMILES for 2-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid is Cc1nc2c(cc(-c3ccnc(-c4c(C)noc4C)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1CC(=O)O.

What is the InChIKey of 2-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid?

The InChIKey is AZFCIZJDFDJFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O4/c1-15-20-7-6-10-39-30(20)24(32)12-21(15)29-22(14-27(37)38)16(2)34-31-23(29)13-26(36(31)5)19-8-9-33-25(11-19)28-17(3)35-40-18(28)4/h8-9,11-13H,6-7,10,14H2,1-5H3,(H,37,38).

What are the key properties of 2-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid?

2-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid has a molecular weight of 540.60 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid is sourced from PubChem (CID 123728441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).