1-[(1S,2S)-2-fluorocyclopropyl]-2-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone

C27H30FN7O3 — CID 157365924

About 1-[(1S,2S)-2-fluorocyclopropyl]-2-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone

1-[(1S,2S)-2-fluorocyclopropyl]-2-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone (PubChem CID 157365924) has the molecular formula C27H30FN7O3 and a molecular weight of 519.58 g/mol. Its IUPAC name is 1-[(1S,2S)-2-fluorocyclopropyl]-2-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(1S,2S)-2-fluorocyclopropyl]-2-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone
• PubChem CID: 157365924
• Molecular Formula: C27H30FN7O3
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.24
• IUPAC Name: 1-[(1S,2S)-2-fluorocyclopropyl]-2-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone
• SMILES: COc1c(Nc2cc(CC(=O)[C@@H]3C[C@@H]3F)nc3c2nc(C)n3C2CCCCO2)cccc1-c1ncn(C)n1
• InChI: InChI=1S/C27H30FN7O3/c1-15-30-24-21(32-20-8-6-7-17(25(20)37-3)26-29-14-34(2)33-26)11-16(12-22(36)18-13-19(18)28)31-27(24)35(15)23-9-4-5-10-38-23/h6-8,11,14,18-19,23H,4-5,9-10,12-13H2,1-3H3,(H,31,32)/t18-,19+,23?/m1/s1
• InChIKey: MOYMSEAGAAMQMO-BEWYTNLXSA-N
• XLogP: 4.46
• TPSA: 108.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-fluorocyclopropyl]-2-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone?

The IUPAC name of 1-[(1S,2S)-2-fluorocyclopropyl]-2-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone (CID 157365924) is 1-[(1S,2S)-2-fluorocyclopropyl]-2-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[(1S,2S)-2-fluorocyclopropyl]-2-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[(1S,2S)-2-fluorocyclopropyl]-2-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone is COc1c(Nc2cc(CC(=O)[C@@H]3C[C@@H]3F)nc3c2nc(C)n3C2CCCCO2)cccc1-c1ncn(C)n1.

What is the InChIKey of 1-[(1S,2S)-2-fluorocyclopropyl]-2-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone?

The InChIKey is MOYMSEAGAAMQMO-BEWYTNLXSA-N. The full InChI is InChI=1S/C27H30FN7O3/c1-15-30-24-21(32-20-8-6-7-17(25(20)37-3)26-29-14-34(2)33-26)11-16(12-22(36)18-13-19(18)28)31-27(24)35(15)23-9-4-5-10-38-23/h6-8,11,14,18-19,23H,4-5,9-10,12-13H2,1-3H3,(H,31,32)/t18-,19+,23?/m1/s1.

What are the key properties of 1-[(1S,2S)-2-fluorocyclopropyl]-2-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone?

1-[(1S,2S)-2-fluorocyclopropyl]-2-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone has a molecular weight of 519.58 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2S)-2-fluorocyclopropyl]-2-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 157365924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).