1-[3-(1,1-difluorobut-3-enyl)piperazin-1-yl]-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propan-1-one

C28H34F5N5O — CID 162763387

About 1-[3-(1,1-difluorobut-3-enyl)piperazin-1-yl]-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propan-1-one

1-[3-(1,1-difluorobut-3-enyl)piperazin-1-yl]-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propan-1-one (PubChem CID 162763387) has the molecular formula C28H34F5N5O and a molecular weight of 551.60 g/mol. Its IUPAC name is 1-[3-(1,1-difluorobut-3-enyl)piperazin-1-yl]-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[3-(1,1-difluorobut-3-enyl)piperazin-1-yl]-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propan-1-one
• PubChem CID: 162763387
• Molecular Formula: C28H34F5N5O
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.27
• IUPAC Name: 1-[3-(1,1-difluorobut-3-enyl)piperazin-1-yl]-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propan-1-one
• SMILES: C=CCC(F)(F)C1CN(C(=O)CCC2Cc3nc(C)nc(N[C@H](C)c4cccc(C(F)F)c4F)c3C2)CCN1
• InChI: InChI=1S/C28H34F5N5O/c1-4-10-28(32,33)23-15-38(12-11-34-23)24(39)9-8-18-13-21-22(14-18)36-17(3)37-27(21)35-16(2)19-6-5-7-20(25(19)29)26(30)31/h4-7,16,18,23,26,34H,1,8-15H2,2-3H3,(H,35,36,37)/t16-,18?,23?/m1/s1
• InChIKey: YXCHQNYMPIKZEN-NEAIJXHWSA-N
• XLogP: 5.54
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-difluorobut-3-enyl)piperazin-1-yl]-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propan-1-one?

The IUPAC name of 1-[3-(1,1-difluorobut-3-enyl)piperazin-1-yl]-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propan-1-one (CID 162763387) is 1-[3-(1,1-difluorobut-3-enyl)piperazin-1-yl]-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propan-1-one.

What is the SMILES notation for 1-[3-(1,1-difluorobut-3-enyl)piperazin-1-yl]-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propan-1-one?

The canonical SMILES for 1-[3-(1,1-difluorobut-3-enyl)piperazin-1-yl]-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propan-1-one is C=CCC(F)(F)C1CN(C(=O)CCC2Cc3nc(C)nc(N[C@H](C)c4cccc(C(F)F)c4F)c3C2)CCN1.

What is the InChIKey of 1-[3-(1,1-difluorobut-3-enyl)piperazin-1-yl]-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propan-1-one?

The InChIKey is YXCHQNYMPIKZEN-NEAIJXHWSA-N. The full InChI is InChI=1S/C28H34F5N5O/c1-4-10-28(32,33)23-15-38(12-11-34-23)24(39)9-8-18-13-21-22(14-18)36-17(3)37-27(21)35-16(2)19-6-5-7-20(25(19)29)26(30)31/h4-7,16,18,23,26,34H,1,8-15H2,2-3H3,(H,35,36,37)/t16-,18?,23?/m1/s1.

What are the key properties of 1-[3-(1,1-difluorobut-3-enyl)piperazin-1-yl]-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propan-1-one?

1-[3-(1,1-difluorobut-3-enyl)piperazin-1-yl]-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propan-1-one has a molecular weight of 551.60 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,1-difluorobut-3-enyl)piperazin-1-yl]-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propan-1-one is sourced from PubChem (CID 162763387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).