2-[4-(18,21-difluoro-26-oxo-3-propan-2-yl-1,4,9,10,11,25,28-heptazahexacyclo[18.6.2.19,12.02,7.014,19.023,27]nonacosa-2(7),3,5,10,12(29),14(19),15,17,20,22,24,27-dodecaen-24-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C35H32F2N10O2 — CID 164773127

About 2-[4-(18,21-difluoro-26-oxo-3-propan-2-yl-1,4,9,10,11,25,28-heptazahexacyclo[18.6.2.19,12.02,7.014,19.023,27]nonacosa-2(7),3,5,10,12(29),14(19),15,17,20,22,24,27-dodecaen-24-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-(18,21-difluoro-26-oxo-3-propan-2-yl-1,4,9,10,11,25,28-heptazahexacyclo[18.6.2.19,12.02,7.014,19.023,27]nonacosa-2(7),3,5,10,12(29),14(19),15,17,20,22,24,27-dodecaen-24-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 164773127) has the molecular formula C35H32F2N10O2 and a molecular weight of 662.71 g/mol. Its IUPAC name is 2-[4-(18,21-difluoro-26-oxo-3-propan-2-yl-1,4,9,10,11,25,28-heptazahexacyclo[18.6.2.19,12.02,7.014,19.023,27]nonacosa-2(7),3,5,10,12(29),14(19),15,17,20,22,24,27-dodecaen-24-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-(18,21-difluoro-26-oxo-3-propan-2-yl-1,4,9,10,11,25,28-heptazahexacyclo[18.6.2.19,12.02,7.014,19.023,27]nonacosa-2(7),3,5,10,12(29),14(19),15,17,20,22,24,27-dodecaen-24-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 164773127
• Molecular Formula: C35H32F2N10O2
• Molecular Weight: 662.71 g/mol
• Exact Mass: 662.27
• IUPAC Name: 2-[4-(18,21-difluoro-26-oxo-3-propan-2-yl-1,4,9,10,11,25,28-heptazahexacyclo[18.6.2.19,12.02,7.014,19.023,27]nonacosa-2(7),3,5,10,12(29),14(19),15,17,20,22,24,27-dodecaen-24-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CC(C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2Cc2cn(nn2)Cc2ccnc(C(C)C)c2-3)CC1CC#N
• InChI: InChI=1S/C35H32F2N10O2/c1-5-28(48)46-15-20(4)45(18-24(46)9-11-38)33-25-14-27(37)31-29-21(7-6-8-26(29)36)13-23-17-44(43-42-23)16-22-10-12-39-30(19(2)3)32(22)47(34(25)40-31)35(49)41-33/h5-8,10,12,14,17,19-20,24H,1,9,13,15-16,18H2,2-4H3
• InChIKey: MPSOEMZOCRFTDK-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 138.72 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.71
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(18,21-difluoro-26-oxo-3-propan-2-yl-1,4,9,10,11,25,28-heptazahexacyclo[18.6.2.19,12.02,7.014,19.023,27]nonacosa-2(7),3,5,10,12(29),14(19),15,17,20,22,24,27-dodecaen-24-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-(18,21-difluoro-26-oxo-3-propan-2-yl-1,4,9,10,11,25,28-heptazahexacyclo[18.6.2.19,12.02,7.014,19.023,27]nonacosa-2(7),3,5,10,12(29),14(19),15,17,20,22,24,27-dodecaen-24-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 164773127) is 2-[4-(18,21-difluoro-26-oxo-3-propan-2-yl-1,4,9,10,11,25,28-heptazahexacyclo[18.6.2.19,12.02,7.014,19.023,27]nonacosa-2(7),3,5,10,12(29),14(19),15,17,20,22,24,27-dodecaen-24-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-(18,21-difluoro-26-oxo-3-propan-2-yl-1,4,9,10,11,25,28-heptazahexacyclo[18.6.2.19,12.02,7.014,19.023,27]nonacosa-2(7),3,5,10,12(29),14(19),15,17,20,22,24,27-dodecaen-24-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-(18,21-difluoro-26-oxo-3-propan-2-yl-1,4,9,10,11,25,28-heptazahexacyclo[18.6.2.19,12.02,7.014,19.023,27]nonacosa-2(7),3,5,10,12(29),14(19),15,17,20,22,24,27-dodecaen-24-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CC(C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2Cc2cn(nn2)Cc2ccnc(C(C)C)c2-3)CC1CC#N.

What is the InChIKey of 2-[4-(18,21-difluoro-26-oxo-3-propan-2-yl-1,4,9,10,11,25,28-heptazahexacyclo[18.6.2.19,12.02,7.014,19.023,27]nonacosa-2(7),3,5,10,12(29),14(19),15,17,20,22,24,27-dodecaen-24-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is MPSOEMZOCRFTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F2N10O2/c1-5-28(48)46-15-20(4)45(18-24(46)9-11-38)33-25-14-27(37)31-29-21(7-6-8-26(29)36)13-23-17-44(43-42-23)16-22-10-12-39-30(19(2)3)32(22)47(34(25)40-31)35(49)41-33/h5-8,10,12,14,17,19-20,24H,1,9,13,15-16,18H2,2-4H3.

What are the key properties of 2-[4-(18,21-difluoro-26-oxo-3-propan-2-yl-1,4,9,10,11,25,28-heptazahexacyclo[18.6.2.19,12.02,7.014,19.023,27]nonacosa-2(7),3,5,10,12(29),14(19),15,17,20,22,24,27-dodecaen-24-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-(18,21-difluoro-26-oxo-3-propan-2-yl-1,4,9,10,11,25,28-heptazahexacyclo[18.6.2.19,12.02,7.014,19.023,27]nonacosa-2(7),3,5,10,12(29),14(19),15,17,20,22,24,27-dodecaen-24-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 662.71 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(18,21-difluoro-26-oxo-3-propan-2-yl-1,4,9,10,11,25,28-heptazahexacyclo[18.6.2.19,12.02,7.014,19.023,27]nonacosa-2(7),3,5,10,12(29),14(19),15,17,20,22,24,27-dodecaen-24-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 164773127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).