22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one

C33H53F2N9O2 — CID 164990605

IUPAC22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one
SMILESC=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2C=C(CC4CCNC(C(C)C)C43)NN2)C[C@H]1C
InChIInChI=1S/C33H53F2N9O2/c1-6-26(45)41-14-19(5)42(15-18(41)4)31-22-13-24(35)29-27-23(34)8-7-9-25(27)43-16-21(39-40-43)12-20-10-11-36-28(17(2)3)30(20)44(32(22)37-29)33(46)38-31/h6,16-20,22-25,27-32,36-37,39-40H,1,7-15H2,2-5H3,(H,38,46)/t18-,19+,20?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?/m1/s1
InChIKeyIPYFIADCZCSQIB-MYRJZBIZSA-N
MW645.84 g/mol
LogP2.17
Rot. Bonds3

About 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one

22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one (PubChem CID 164990605) has the molecular formula C33H53F2N9O2 and a molecular weight of 645.84 g/mol. Its IUPAC name is 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one.

Molecular Properties

Compound Name22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one
PubChem CID164990605
Molecular FormulaC33H53F2N9O2
Molecular Weight645.84 g/mol
Exact Mass645.43
IUPAC Name22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one
SMILESC=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2C=C(CC4CCNC(C(C)C)C43)NN2)C[C@H]1C
InChIInChI=1S/C33H53F2N9O2/c1-6-26(45)41-14-19(5)42(15-18(41)4)31-22-13-24(35)29-27-23(34)8-7-9-25(27)43-16-21(39-40-43)12-20-10-11-36-28(17(2)3)30(20)44(32(22)37-29)33(46)38-31/h6,16-20,22-25,27-32,36-37,39-40H,1,7-15H2,2-5H3,(H,38,46)/t18-,19+,20?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?/m1/s1
InChIKeyIPYFIADCZCSQIB-MYRJZBIZSA-N
XLogP2.17
TPSA107.25 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.84
LogP ≤ 52.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one?
The IUPAC name of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one (CID 164990605) is 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one.
What is the SMILES notation for 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one?
The canonical SMILES for 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one is C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2C=C(CC4CCNC(C(C)C)C43)NN2)C[C@H]1C.
What is the InChIKey of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one?
The InChIKey is IPYFIADCZCSQIB-MYRJZBIZSA-N. The full InChI is InChI=1S/C33H53F2N9O2/c1-6-26(45)41-14-19(5)42(15-18(41)4)31-22-13-24(35)29-27-23(34)8-7-9-25(27)43-16-21(39-40-43)12-20-10-11-36-28(17(2)3)30(20)44(32(22)37-29)33(46)38-31/h6,16-20,22-25,27-32,36-37,39-40H,1,7-15H2,2-5H3,(H,38,46)/t18-,19+,20?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?/m1/s1.
What are the key properties of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one?
22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one has a molecular weight of 645.84 g/mol, XLogP of 2.17, 3 rotatable bonds, 5 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]-3,25-difluoro-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one is sourced from PubChem (CID 164990605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).