16,19-difluoro-N,N-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide

C35H58F2N8O3 — CID 164967727

IUPAC16,19-difluoro-N,N-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide
SMILESC=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N(C(=O)N(C)C)CCCC2CCNC(C(C)C)C23)[C@@H](C)C1
InChIInChI=1S/C35H58F2N8O3/c1-7-27(46)42-16-17-43(21(4)19-42)32-23-18-25(37)30-28-24(36)11-8-12-26(28)44(35(48)41(5)6)15-9-10-22-13-14-38-29(20(2)3)31(22)45(33(23)39-30)34(47)40-32/h7,20-26,28-33,38-39H,1,8-19H2,2-6H3,(H,40,47)/t21-,22?,23?,24?,25?,26?,28?,29?,30?,31?,32?,33?/m0/s1
InChIKeyRUVXKWBUMBWPCG-KOSIUDLGSA-N
MW676.90 g/mol
LogP2.99
Rot. Bonds3

About 16,19-difluoro-N,N-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide

16,19-difluoro-N,N-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide (PubChem CID 164967727) has the molecular formula C35H58F2N8O3 and a molecular weight of 676.90 g/mol. Its IUPAC name is 16,19-difluoro-N,N-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide.

Molecular Properties

Compound Name16,19-difluoro-N,N-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide
PubChem CID164967727
Molecular FormulaC35H58F2N8O3
Molecular Weight676.90 g/mol
Exact Mass676.46
IUPAC Name16,19-difluoro-N,N-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide
SMILESC=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N(C(=O)N(C)C)CCCC2CCNC(C(C)C)C23)[C@@H](C)C1
InChIInChI=1S/C35H58F2N8O3/c1-7-27(46)42-16-17-43(21(4)19-42)32-23-18-25(37)30-28-24(36)11-8-12-26(28)44(35(48)41(5)6)15-9-10-22-13-14-38-29(20(2)3)31(22)45(33(23)39-30)34(47)40-32/h7,20-26,28-33,38-39H,1,8-19H2,2-6H3,(H,40,47)/t21-,22?,23?,24?,25?,26?,28?,29?,30?,31?,32?,33?/m0/s1
InChIKeyRUVXKWBUMBWPCG-KOSIUDLGSA-N
XLogP2.99
TPSA103.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.90
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 16,19-difluoro-N,N-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,19-difluoro-N,N-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide?
The IUPAC name of 16,19-difluoro-N,N-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide (CID 164967727) is 16,19-difluoro-N,N-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide.
What is the SMILES notation for 16,19-difluoro-N,N-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide?
The canonical SMILES for 16,19-difluoro-N,N-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide is C=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N(C(=O)N(C)C)CCCC2CCNC(C(C)C)C23)[C@@H](C)C1.
What is the InChIKey of 16,19-difluoro-N,N-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide?
The InChIKey is RUVXKWBUMBWPCG-KOSIUDLGSA-N. The full InChI is InChI=1S/C35H58F2N8O3/c1-7-27(46)42-16-17-43(21(4)19-42)32-23-18-25(37)30-28-24(36)11-8-12-26(28)44(35(48)41(5)6)15-9-10-22-13-14-38-29(20(2)3)31(22)45(33(23)39-30)34(47)40-32/h7,20-26,28-33,38-39H,1,8-19H2,2-6H3,(H,40,47)/t21-,22?,23?,24?,25?,26?,28?,29?,30?,31?,32?,33?/m0/s1.
What are the key properties of 16,19-difluoro-N,N-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide?
16,19-difluoro-N,N-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide has a molecular weight of 676.90 g/mol, XLogP of 2.99, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16,19-difluoro-N,N-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide is sourced from PubChem (CID 164967727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).