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

C30H53F2N7O — CID 174007655

IUPAC22-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
SMILESCC(C)C1NCCC2CCCNC3CCCC(F)C3C3NC4C(CC3F)C(N3C[C@@H](C)NC[C@@H]3C)NC(=O)N4C21
InChIInChI=1S/C30H53F2N7O/c1-16(2)25-27-19(10-12-34-25)7-6-11-33-23-9-5-8-21(31)24(23)26-22(32)13-20-28(37-30(40)39(27)29(20)36-26)38-15-17(3)35-14-18(38)4/h16-29,33-36H,5-15H2,1-4H3,(H,37,40)/t17-,18+,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?/m1/s1
InChIKeyPNGRUBXIUCCSAA-UGMVVOHPSA-N
MW565.80 g/mol
LogP2.56
Rot. Bonds2

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

22-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one (PubChem CID 174007655) has the molecular formula C30H53F2N7O and a molecular weight of 565.80 g/mol. Its IUPAC name is 22-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-16,19-difluoro-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 Name22-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
PubChem CID174007655
Molecular FormulaC30H53F2N7O
Molecular Weight565.80 g/mol
Exact Mass565.43
IUPAC Name22-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
SMILESCC(C)C1NCCC2CCCNC3CCCC(F)C3C3NC4C(CC3F)C(N3C[C@@H](C)NC[C@@H]3C)NC(=O)N4C21
InChIInChI=1S/C30H53F2N7O/c1-16(2)25-27-19(10-12-34-25)7-6-11-33-23-9-5-8-21(31)24(23)26-22(32)13-20-28(37-30(40)39(27)29(20)36-26)38-15-17(3)35-14-18(38)4/h16-29,33-36H,5-15H2,1-4H3,(H,37,40)/t17-,18+,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?/m1/s1
InChIKeyPNGRUBXIUCCSAA-UGMVVOHPSA-N
XLogP2.56
TPSA83.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.80
LogP ≤ 52.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 22-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-16,19-difluoro-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 22-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one (CID 174007655) is 22-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-16,19-difluoro-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 22-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-16,19-difluoro-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 22-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one is CC(C)C1NCCC2CCCNC3CCCC(F)C3C3NC4C(CC3F)C(N3C[C@@H](C)NC[C@@H]3C)NC(=O)N4C21.
What is the InChIKey of 22-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-16,19-difluoro-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 PNGRUBXIUCCSAA-UGMVVOHPSA-N. The full InChI is InChI=1S/C30H53F2N7O/c1-16(2)25-27-19(10-12-34-25)7-6-11-33-23-9-5-8-21(31)24(23)26-22(32)13-20-28(37-30(40)39(27)29(20)36-26)38-15-17(3)35-14-18(38)4/h16-29,33-36H,5-15H2,1-4H3,(H,37,40)/t17-,18+,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?/m1/s1.
What are the key properties of 22-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one?
22-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-16,19-difluoro-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 565.80 g/mol, XLogP of 2.56, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-16,19-difluoro-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 174007655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).