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

C32H53F2N7O2 — CID 164979064

IUPAC16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-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=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2NCCCC2CCNC(C(C)C)C23)[C@@H](C)C1
InChIInChI=1S/C32H53F2N7O2/c1-5-25(42)39-14-15-40(19(4)17-39)30-21-16-23(34)28-26-22(33)9-6-10-24(26)35-12-7-8-20-11-13-36-27(18(2)3)29(20)41(31(21)37-28)32(43)38-30/h5,18-24,26-31,35-37H,1,6-17H2,2-4H3,(H,38,43)/t19-,20?,21?,22?,23?,24?,26?,27?,28?,29?,30?,31?/m0/s1
InChIKeyRSHPLPYMZXXCBF-CKIRVURXSA-N
MW605.82 g/mol
LogP2.59
Rot. Bonds3

About 16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-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)-2-methyl-4-prop-2-enoylpiperazin-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 164979064) has the molecular formula C32H53F2N7O2 and a molecular weight of 605.82 g/mol. Its IUPAC name is 16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-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)-2-methyl-4-prop-2-enoylpiperazin-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 CID164979064
Molecular FormulaC32H53F2N7O2
Molecular Weight605.82 g/mol
Exact Mass605.42
IUPAC Name16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-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=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2NCCCC2CCNC(C(C)C)C23)[C@@H](C)C1
InChIInChI=1S/C32H53F2N7O2/c1-5-25(42)39-14-15-40(19(4)17-39)30-21-16-23(34)28-26-22(33)9-6-10-24(26)35-12-7-8-20-11-13-36-27(18(2)3)29(20)41(31(21)37-28)32(43)38-30/h5,18-24,26-31,35-37H,1,6-17H2,2-4H3,(H,38,43)/t19-,20?,21?,22?,23?,24?,26?,27?,28?,29?,30?,31?/m0/s1
InChIKeyRSHPLPYMZXXCBF-CKIRVURXSA-N
XLogP2.59
TPSA91.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.82
LogP ≤ 52.59
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)-2-methyl-4-prop-2-enoylpiperazin-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)-2-methyl-4-prop-2-enoylpiperazin-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)-2-methyl-4-prop-2-enoylpiperazin-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 164979064) is 16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-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)-2-methyl-4-prop-2-enoylpiperazin-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)-2-methyl-4-prop-2-enoylpiperazin-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=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2NCCCC2CCNC(C(C)C)C23)[C@@H](C)C1.
What is the InChIKey of 16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-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 RSHPLPYMZXXCBF-CKIRVURXSA-N. The full InChI is InChI=1S/C32H53F2N7O2/c1-5-25(42)39-14-15-40(19(4)17-39)30-21-16-23(34)28-26-22(33)9-6-10-24(26)35-12-7-8-20-11-13-36-27(18(2)3)29(20)41(31(21)37-28)32(43)38-30/h5,18-24,26-31,35-37H,1,6-17H2,2-4H3,(H,38,43)/t19-,20?,21?,22?,23?,24?,26?,27?,28?,29?,30?,31?/m0/s1.
What are the key properties of 16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-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)-2-methyl-4-prop-2-enoylpiperazin-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 605.82 g/mol, XLogP of 2.59, 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)-2-methyl-4-prop-2-enoylpiperazin-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 164979064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).