17,20-difluoro-11-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one

C34H57F2N7O2 — CID 164963319

IUPAC17,20-difluoro-11-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one
SMILESC=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2CN(C)CCCC2CCNC(C(C)C)C23)[C@@H](C)C1
InChIInChI=1S/C34H57F2N7O2/c1-6-27(44)41-15-16-42(21(4)18-41)32-24-17-26(36)30-28-23(9-7-11-25(28)35)19-40(5)14-8-10-22-12-13-37-29(20(2)3)31(22)43(33(24)38-30)34(45)39-32/h6,20-26,28-33,37-38H,1,7-19H2,2-5H3,(H,39,45)/t21-,22?,23?,24?,25?,26?,28?,29?,30?,31?,32?,33?/m0/s1
InChIKeyDDOFTMUWRVMPLA-KOSIUDLGSA-N
MW633.87 g/mol
LogP3.18
Rot. Bonds3

About 17,20-difluoro-11-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one

17,20-difluoro-11-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one (PubChem CID 164963319) has the molecular formula C34H57F2N7O2 and a molecular weight of 633.87 g/mol. Its IUPAC name is 17,20-difluoro-11-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one.

Molecular Properties

Compound Name17,20-difluoro-11-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one
PubChem CID164963319
Molecular FormulaC34H57F2N7O2
Molecular Weight633.87 g/mol
Exact Mass633.45
IUPAC Name17,20-difluoro-11-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one
SMILESC=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2CN(C)CCCC2CCNC(C(C)C)C23)[C@@H](C)C1
InChIInChI=1S/C34H57F2N7O2/c1-6-27(44)41-15-16-42(21(4)18-41)32-24-17-26(36)30-28-23(9-7-11-25(28)35)19-40(5)14-8-10-22-12-13-37-29(20(2)3)31(22)43(33(24)38-30)34(45)39-32/h6,20-26,28-33,37-38H,1,7-19H2,2-5H3,(H,39,45)/t21-,22?,23?,24?,25?,26?,28?,29?,30?,31?,32?,33?/m0/s1
InChIKeyDDOFTMUWRVMPLA-KOSIUDLGSA-N
XLogP3.18
TPSA83.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.87
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 17,20-difluoro-11-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,20-difluoro-11-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one?
The IUPAC name of 17,20-difluoro-11-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one (CID 164963319) is 17,20-difluoro-11-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one.
What is the SMILES notation for 17,20-difluoro-11-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one?
The canonical SMILES for 17,20-difluoro-11-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one is C=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2CN(C)CCCC2CCNC(C(C)C)C23)[C@@H](C)C1.
What is the InChIKey of 17,20-difluoro-11-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one?
The InChIKey is DDOFTMUWRVMPLA-KOSIUDLGSA-N. The full InChI is InChI=1S/C34H57F2N7O2/c1-6-27(44)41-15-16-42(21(4)18-41)32-24-17-26(36)30-28-23(9-7-11-25(28)35)19-40(5)14-8-10-22-12-13-37-29(20(2)3)31(22)43(33(24)38-30)34(45)39-32/h6,20-26,28-33,37-38H,1,7-19H2,2-5H3,(H,39,45)/t21-,22?,23?,24?,25?,26?,28?,29?,30?,31?,32?,33?/m0/s1.
What are the key properties of 17,20-difluoro-11-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one?
17,20-difluoro-11-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one has a molecular weight of 633.87 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17,20-difluoro-11-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one is sourced from PubChem (CID 164963319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).