[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl] formate

C29H30F3N7O3 — CID 155729415

About [2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl] formate

[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl] formate (PubChem CID 155729415) has the molecular formula C29H30F3N7O3 and a molecular weight of 581.60 g/mol. Its IUPAC name is [2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl] formate.

Molecular Properties

• Compound Name: [2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl] formate
• PubChem CID: 155729415
• Molecular Formula: C29H30F3N7O3
• Molecular Weight: 581.60 g/mol
• Exact Mass: 581.24
• IUPAC Name: [2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl] formate
• SMILES: CC(C)N1CCN(c2ccc(-c3cc(OC=O)c(N(C)Cc4ccc(-c5nnc(C(F)F)o5)cn4)cc3F)cn2)CC1
• InChI: InChI=1S/C29H30F3N7O3/c1-18(2)38-8-10-39(11-9-38)26-7-5-19(14-34-26)22-12-25(41-17-40)24(13-23(22)30)37(3)16-21-6-4-20(15-33-21)28-35-36-29(42-28)27(31)32/h4-7,12-15,17-18,27H,8-11,16H2,1-3H3
• InChIKey: CKKMIWLYUNAXMQ-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 100.72 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.60
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl] formate?

The IUPAC name of [2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl] formate (CID 155729415) is [2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl] formate.

What is the SMILES notation for [2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl] formate?

The canonical SMILES for [2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl] formate is CC(C)N1CCN(c2ccc(-c3cc(OC=O)c(N(C)Cc4ccc(-c5nnc(C(F)F)o5)cn4)cc3F)cn2)CC1.

What is the InChIKey of [2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl] formate?

The InChIKey is CKKMIWLYUNAXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7O3/c1-18(2)38-8-10-39(11-9-38)26-7-5-19(14-34-26)22-12-25(41-17-40)24(13-23(22)30)37(3)16-21-6-4-20(15-33-21)28-35-36-29(42-28)27(31)32/h4-7,12-15,17-18,27H,8-11,16H2,1-3H3.

What are the key properties of [2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl] formate?

[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl] formate has a molecular weight of 581.60 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl] formate is sourced from PubChem (CID 155729415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).