16,19-difluoro-22-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one

C33H54F3N7O2 — CID 164955337

IUPAC16,19-difluoro-22-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
SMILESC=C(F)C(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2NCCCC2CCNC(C(C)C)C23)C[C@H]1C
InChIInChI=1S/C33H54F3N7O2/c1-17(2)27-29-21(11-13-38-27)8-7-12-37-25-10-6-9-23(35)26(25)28-24(36)14-22-30(40-33(45)43(29)31(22)39-28)41-15-19(4)42(16-18(41)3)32(44)20(5)34/h17-19,21-31,37-39H,5-16H2,1-4H3,(H,40,45)/t18-,19+,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?/m0/s1
InChIKeyNXJZYIYAIJMPJR-UPKBQHKFSA-N
MW637.84 g/mol
LogP3.28
Rot. Bonds3

About 16,19-difluoro-22-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one

16,19-difluoro-22-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one (PubChem CID 164955337) has the molecular formula C33H54F3N7O2 and a molecular weight of 637.84 g/mol. Its IUPAC name is 16,19-difluoro-22-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one.

Molecular Properties

Compound Name16,19-difluoro-22-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
PubChem CID164955337
Molecular FormulaC33H54F3N7O2
Molecular Weight637.84 g/mol
Exact Mass637.43
IUPAC Name16,19-difluoro-22-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
SMILESC=C(F)C(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2NCCCC2CCNC(C(C)C)C23)C[C@H]1C
InChIInChI=1S/C33H54F3N7O2/c1-17(2)27-29-21(11-13-38-27)8-7-12-37-25-10-6-9-23(35)26(25)28-24(36)14-22-30(40-33(45)43(29)31(22)39-28)41-15-19(4)42(16-18(41)3)32(44)20(5)34/h17-19,21-31,37-39H,5-16H2,1-4H3,(H,40,45)/t18-,19+,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?/m0/s1
InChIKeyNXJZYIYAIJMPJR-UPKBQHKFSA-N
XLogP3.28
TPSA91.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.84
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 16,19-difluoro-22-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,19-difluoro-22-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one?
The IUPAC name of 16,19-difluoro-22-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one (CID 164955337) is 16,19-difluoro-22-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one.
What is the SMILES notation for 16,19-difluoro-22-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one?
The canonical SMILES for 16,19-difluoro-22-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one is C=C(F)C(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2NCCCC2CCNC(C(C)C)C23)C[C@H]1C.
What is the InChIKey of 16,19-difluoro-22-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one?
The InChIKey is NXJZYIYAIJMPJR-UPKBQHKFSA-N. The full InChI is InChI=1S/C33H54F3N7O2/c1-17(2)27-29-21(11-13-38-27)8-7-12-37-25-10-6-9-23(35)26(25)28-24(36)14-22-30(40-33(45)43(29)31(22)39-28)41-15-19(4)42(16-18(41)3)32(44)20(5)34/h17-19,21-31,37-39H,5-16H2,1-4H3,(H,40,45)/t18-,19+,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?/m0/s1.
What are the key properties of 16,19-difluoro-22-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one?
16,19-difluoro-22-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one has a molecular weight of 637.84 g/mol, XLogP of 3.28, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16,19-difluoro-22-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one is sourced from PubChem (CID 164955337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).