[5-[3-(1-fluoropropan-2-yloxy)-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone

C27H31FN6O4 — CID 70867391

About [5-[3-(1-fluoropropan-2-yloxy)-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone

[5-[3-(1-fluoropropan-2-yloxy)-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 70867391) has the molecular formula C27H31FN6O4 and a molecular weight of 522.58 g/mol. Its IUPAC name is [5-[3-(1-fluoropropan-2-yloxy)-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-[3-(1-fluoropropan-2-yloxy)-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 70867391
• Molecular Formula: C27H31FN6O4
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.24
• IUPAC Name: [5-[3-(1-fluoropropan-2-yloxy)-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CC(CF)Oc1cc(Oc2cnc(C(=O)N3CCN(C)CC3)cn2)cc(-c2ccc(C3=NC[C@H](C)O3)[nH]2)c1
• InChI: InChI=1S/C27H31FN6O4/c1-17(13-28)36-20-10-19(22-4-5-23(32-22)26-31-14-18(2)37-26)11-21(12-20)38-25-16-29-24(15-30-25)27(35)34-8-6-33(3)7-9-34/h4-5,10-12,15-18,32H,6-9,13-14H2,1-3H3/t17?,18-/m0/s1
• InChIKey: VFJHNZFIONWYFO-ZVAWYAOSSA-N
• XLogP: 3.55
• TPSA: 105.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[3-(1-fluoropropan-2-yloxy)-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [5-[3-(1-fluoropropan-2-yloxy)-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 70867391) is [5-[3-(1-fluoropropan-2-yloxy)-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [5-[3-(1-fluoropropan-2-yloxy)-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [5-[3-(1-fluoropropan-2-yloxy)-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone is CC(CF)Oc1cc(Oc2cnc(C(=O)N3CCN(C)CC3)cn2)cc(-c2ccc(C3=NC[C@H](C)O3)[nH]2)c1.

What is the InChIKey of [5-[3-(1-fluoropropan-2-yloxy)-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is VFJHNZFIONWYFO-ZVAWYAOSSA-N. The full InChI is InChI=1S/C27H31FN6O4/c1-17(13-28)36-20-10-19(22-4-5-23(32-22)26-31-14-18(2)37-26)11-21(12-20)38-25-16-29-24(15-30-25)27(35)34-8-6-33(3)7-9-34/h4-5,10-12,15-18,32H,6-9,13-14H2,1-3H3/t17?,18-/m0/s1.

What are the key properties of [5-[3-(1-fluoropropan-2-yloxy)-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone?

[5-[3-(1-fluoropropan-2-yloxy)-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 522.58 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-(1-fluoropropan-2-yloxy)-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 70867391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).