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

C32H52F3N7O2 — CID 165035378

IUPAC16,19-difluoro-22-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2NCCCC2CCNC(C(C)C)C23)[C@@H](C)C1
InChIInChI=1S/C32H52F3N7O2/c1-17(2)26-28-20(10-12-37-26)7-6-11-36-24-9-5-8-22(34)25(24)27-23(35)15-21-29(39-32(44)42(28)30(21)38-27)41-14-13-40(16-18(41)3)31(43)19(4)33/h17-18,20-30,36-38H,4-16H2,1-3H3,(H,39,44)/t18-,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?/m0/s1
InChIKeySZMHEDDKKLYHCY-UNYWOMLJSA-N
MW623.81 g/mol
LogP2.89
Rot. Bonds3

About 16,19-difluoro-22-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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 165035378) has the molecular formula C32H52F3N7O2 and a molecular weight of 623.81 g/mol. Its IUPAC name is 16,19-difluoro-22-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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 CID165035378
Molecular FormulaC32H52F3N7O2
Molecular Weight623.81 g/mol
Exact Mass623.41
IUPAC Name16,19-difluoro-22-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2NCCCC2CCNC(C(C)C)C23)[C@@H](C)C1
InChIInChI=1S/C32H52F3N7O2/c1-17(2)26-28-20(10-12-37-26)7-6-11-36-24-9-5-8-22(34)25(24)27-23(35)15-21-29(39-32(44)42(28)30(21)38-27)41-14-13-40(16-18(41)3)31(43)19(4)33/h17-18,20-30,36-38H,4-16H2,1-3H3,(H,39,44)/t18-,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?/m0/s1
InChIKeySZMHEDDKKLYHCY-UNYWOMLJSA-N
XLogP2.89
TPSA91.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.81
LogP ≤ 52.89
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)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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

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

Launch Full Analysis

Related Compounds

16,19-difluoro-11-methyl-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 164979883
17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-25-oxo-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11-carboxamide
CID 164963320
(8Z)-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]hexacos-8-en-24-one
CID 165043824
16,19-difluoro-22-hydroxy-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
CID 165075518
3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,12,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacosan-21-one
CID 165002529
22-[(3R,7S)-3,7-dimethyl-2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-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 165030248
18,21-difluoro-24-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-thia-1,4,8,25,28-pentazapentacyclo[18.6.2.02,7.014,19.023,27]octacosane-9,26-dione
CID 164972276
20-chloro-17-fluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione
CID 165041457
(9E)-3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacos-9-en-19-one
CID 164962184
3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-11,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosan-19-one
CID 174007576
16,19-difluoro-3-propan-2-yl-22-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
CID 165019240
16,19-difluoro-9-(2-fluoroethoxy)-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
CID 174019129

Frequently Asked Questions

What is the IUPAC name of 16,19-difluoro-22-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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 165035378) is 16,19-difluoro-22-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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)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)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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 SZMHEDDKKLYHCY-UNYWOMLJSA-N. The full InChI is InChI=1S/C32H52F3N7O2/c1-17(2)26-28-20(10-12-37-26)7-6-11-36-24-9-5-8-22(34)25(24)27-23(35)15-21-29(39-32(44)42(28)30(21)38-27)41-14-13-40(16-18(41)3)31(43)19(4)33/h17-18,20-30,36-38H,4-16H2,1-3H3,(H,39,44)/t18-,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?/m0/s1.
What are the key properties of 16,19-difluoro-22-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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 623.81 g/mol, XLogP of 2.89, 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)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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 165035378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).