22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaene-23-carbonitrile

C35H34F2N6O3 — CID 167185742

About 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaene-23-carbonitrile

22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaene-23-carbonitrile (PubChem CID 167185742) has the molecular formula C35H34F2N6O3 and a molecular weight of 624.69 g/mol. Its IUPAC name is 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaene-23-carbonitrile.

Molecular Properties

• Compound Name: 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaene-23-carbonitrile
• PubChem CID: 167185742
• Molecular Formula: C35H34F2N6O3
• Molecular Weight: 624.69 g/mol
• Exact Mass: 624.27
• IUPAC Name: 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaene-23-carbonitrile
• SMILES: C=CC(=O)N1C[C@H](C)N(c2c(C#N)c(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCCCc2ccnc(C(C)C)c2-3)C[C@H]1C
• InChI: InChI=1S/C35H34F2N6O3/c1-6-28(44)41-17-21(5)42(18-20(41)4)33-23-15-26(37)31-29-25(36)10-7-11-27(29)46-14-8-9-22-12-13-39-30(19(2)3)32(22)43(34(23)40-31)35(45)24(33)16-38/h6-7,10-13,15,19-21H,1,8-9,14,17-18H2,2-5H3/t20-,21+/m1/s1
• InChIKey: LSJGGBROWYSNEL-RTWAWAEBSA-N
• XLogP: 5.66
• TPSA: 104.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.69
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaene-23-carbonitrile?

The IUPAC name of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaene-23-carbonitrile (CID 167185742) is 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaene-23-carbonitrile.

What is the SMILES notation for 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaene-23-carbonitrile?

The canonical SMILES for 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaene-23-carbonitrile is C=CC(=O)N1C[C@H](C)N(c2c(C#N)c(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCCCc2ccnc(C(C)C)c2-3)C[C@H]1C.

What is the InChIKey of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaene-23-carbonitrile?

The InChIKey is LSJGGBROWYSNEL-RTWAWAEBSA-N. The full InChI is InChI=1S/C35H34F2N6O3/c1-6-28(44)41-17-21(5)42(18-20(41)4)33-23-15-26(37)31-29-25(36)10-7-11-27(29)46-14-8-9-22-12-13-39-30(19(2)3)32(22)43(34(23)40-31)35(45)24(33)16-38/h6-7,10-13,15,19-21H,1,8-9,14,17-18H2,2-5H3/t20-,21+/m1/s1.

What are the key properties of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaene-23-carbonitrile?

22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaene-23-carbonitrile has a molecular weight of 624.69 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaene-23-carbonitrile is sourced from PubChem (CID 167185742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).