2-[4-(19,22-difluoro-27-oxo-3-propan-2-yl-1,4,9,10,11,26,29-heptazahexacyclo[19.6.2.02,7.09,13.015,20.024,28]nonacosa-2(7),3,5,10,12,15(20),16,18,21,23,25,28-dodecaen-25-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C34H30F2N10O2 — CID 164772839

About 2-[4-(19,22-difluoro-27-oxo-3-propan-2-yl-1,4,9,10,11,26,29-heptazahexacyclo[19.6.2.02,7.09,13.015,20.024,28]nonacosa-2(7),3,5,10,12,15(20),16,18,21,23,25,28-dodecaen-25-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-(19,22-difluoro-27-oxo-3-propan-2-yl-1,4,9,10,11,26,29-heptazahexacyclo[19.6.2.02,7.09,13.015,20.024,28]nonacosa-2(7),3,5,10,12,15(20),16,18,21,23,25,28-dodecaen-25-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 164772839) has the molecular formula C34H30F2N10O2 and a molecular weight of 648.68 g/mol. Its IUPAC name is 2-[4-(19,22-difluoro-27-oxo-3-propan-2-yl-1,4,9,10,11,26,29-heptazahexacyclo[19.6.2.02,7.09,13.015,20.024,28]nonacosa-2(7),3,5,10,12,15(20),16,18,21,23,25,28-dodecaen-25-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-(19,22-difluoro-27-oxo-3-propan-2-yl-1,4,9,10,11,26,29-heptazahexacyclo[19.6.2.02,7.09,13.015,20.024,28]nonacosa-2(7),3,5,10,12,15(20),16,18,21,23,25,28-dodecaen-25-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 164772839
• Molecular Formula: C34H30F2N10O2
• Molecular Weight: 648.68 g/mol
• Exact Mass: 648.25
• IUPAC Name: 2-[4-(19,22-difluoro-27-oxo-3-propan-2-yl-1,4,9,10,11,26,29-heptazahexacyclo[19.6.2.02,7.09,13.015,20.024,28]nonacosa-2(7),3,5,10,12,15(20),16,18,21,23,25,28-dodecaen-25-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2Cc2cnnn2Cc2ccnc(C(C)C)c2-3)CC1CC#N
• InChI: InChI=1S/C34H30F2N10O2/c1-4-27(47)44-13-12-43(18-22(44)8-10-37)32-24-15-26(36)30-28-20(6-5-7-25(28)35)14-23-16-39-42-45(23)17-21-9-11-38-29(19(2)3)31(21)46(33(24)40-30)34(48)41-32/h4-7,9,11,15-16,19,22H,1,8,12-14,17-18H2,2-3H3
• InChIKey: RNLSRTSCIMZZOX-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 138.72 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.68
LogP ≤ 5	3.91
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-(19,22-difluoro-27-oxo-3-propan-2-yl-1,4,9,10,11,26,29-heptazahexacyclo[19.6.2.02,7.09,13.015,20.024,28]nonacosa-2(7),3,5,10,12,15(20),16,18,21,23,25,28-dodecaen-25-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-(19,22-difluoro-27-oxo-3-propan-2-yl-1,4,9,10,11,26,29-heptazahexacyclo[19.6.2.02,7.09,13.015,20.024,28]nonacosa-2(7),3,5,10,12,15(20),16,18,21,23,25,28-dodecaen-25-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 164772839) is 2-[4-(19,22-difluoro-27-oxo-3-propan-2-yl-1,4,9,10,11,26,29-heptazahexacyclo[19.6.2.02,7.09,13.015,20.024,28]nonacosa-2(7),3,5,10,12,15(20),16,18,21,23,25,28-dodecaen-25-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-(19,22-difluoro-27-oxo-3-propan-2-yl-1,4,9,10,11,26,29-heptazahexacyclo[19.6.2.02,7.09,13.015,20.024,28]nonacosa-2(7),3,5,10,12,15(20),16,18,21,23,25,28-dodecaen-25-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-(19,22-difluoro-27-oxo-3-propan-2-yl-1,4,9,10,11,26,29-heptazahexacyclo[19.6.2.02,7.09,13.015,20.024,28]nonacosa-2(7),3,5,10,12,15(20),16,18,21,23,25,28-dodecaen-25-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2Cc2cnnn2Cc2ccnc(C(C)C)c2-3)CC1CC#N.

What is the InChIKey of 2-[4-(19,22-difluoro-27-oxo-3-propan-2-yl-1,4,9,10,11,26,29-heptazahexacyclo[19.6.2.02,7.09,13.015,20.024,28]nonacosa-2(7),3,5,10,12,15(20),16,18,21,23,25,28-dodecaen-25-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is RNLSRTSCIMZZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F2N10O2/c1-4-27(47)44-13-12-43(18-22(44)8-10-37)32-24-15-26(36)30-28-20(6-5-7-25(28)35)14-23-16-39-42-45(23)17-21-9-11-38-29(19(2)3)31(21)46(33(24)40-30)34(48)41-32/h4-7,9,11,15-16,19,22H,1,8,12-14,17-18H2,2-3H3.

What are the key properties of 2-[4-(19,22-difluoro-27-oxo-3-propan-2-yl-1,4,9,10,11,26,29-heptazahexacyclo[19.6.2.02,7.09,13.015,20.024,28]nonacosa-2(7),3,5,10,12,15(20),16,18,21,23,25,28-dodecaen-25-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-(19,22-difluoro-27-oxo-3-propan-2-yl-1,4,9,10,11,26,29-heptazahexacyclo[19.6.2.02,7.09,13.015,20.024,28]nonacosa-2(7),3,5,10,12,15(20),16,18,21,23,25,28-dodecaen-25-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 648.68 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(19,22-difluoro-27-oxo-3-propan-2-yl-1,4,9,10,11,26,29-heptazahexacyclo[19.6.2.02,7.09,13.015,20.024,28]nonacosa-2(7),3,5,10,12,15(20),16,18,21,23,25,28-dodecaen-25-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 164772839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).