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

C30H52F2N6O — CID 165078939

IUPAC16,19-difluoro-22-[(2S)-2-methylpiperidin-1-yl]-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(N3CCCC[C@@H]3C)NC(=O)N4C21
InChIInChI=1S/C30H52F2N6O/c1-17(2)25-27-19(12-14-34-25)9-7-13-33-23-11-6-10-21(31)24(23)26-22(32)16-20-28(37-15-5-4-8-18(37)3)36-30(39)38(27)29(20)35-26/h17-29,33-35H,4-16H2,1-3H3,(H,36,39)/t18-,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?/m0/s1
InChIKeyQCRYOVLLUQTGPQ-GMWMAXRESA-N
MW550.78 g/mol
LogP3.75
Rot. Bonds2

About 16,19-difluoro-22-[(2S)-2-methylpiperidin-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-methylpiperidin-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 165078939) has the molecular formula C30H52F2N6O and a molecular weight of 550.78 g/mol. Its IUPAC name is 16,19-difluoro-22-[(2S)-2-methylpiperidin-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-methylpiperidin-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 CID165078939
Molecular FormulaC30H52F2N6O
Molecular Weight550.78 g/mol
Exact Mass550.42
IUPAC Name16,19-difluoro-22-[(2S)-2-methylpiperidin-1-yl]-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(N3CCCC[C@@H]3C)NC(=O)N4C21
InChIInChI=1S/C30H52F2N6O/c1-17(2)25-27-19(12-14-34-25)9-7-13-33-23-11-6-10-21(31)24(23)26-22(32)16-20-28(37-15-5-4-8-18(37)3)36-30(39)38(27)29(20)35-26/h17-29,33-35H,4-16H2,1-3H3,(H,36,39)/t18-,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?/m0/s1
InChIKeyQCRYOVLLUQTGPQ-GMWMAXRESA-N
XLogP3.75
TPSA71.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.78
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 16,19-difluoro-22-[(2S)-2-methylpiperidin-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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Related Compounds

1-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 25389331
1-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 44716393
[4-(5-Amino-3-fluoro-3-propylpiperidin-4-yl)piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 134340009
1,3-Bis[2-fluoro-4-(6-piperazin-1-ylpiperidin-3-yl)cyclohexyl]urea
CID 140656675
1,3-Bis[2-fluoro-4-(2-piperazin-1-ylpiperidin-4-yl)cyclohexyl]urea
CID 140656678
[4-(5-Amino-3-cyclodecyl-3-fluoropiperidin-4-yl)piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 156092336
4-cyclohexyl-N-[(1R,6S)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]piperidine-1-carboxamide
CID 156745884
22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-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 164950074
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
16,19-difluoro-22-[(2S)-2-methylpiperidin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-10,24-dione
CID 164971734
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
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

Frequently Asked Questions

What is the IUPAC name of 16,19-difluoro-22-[(2S)-2-methylpiperidin-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-methylpiperidin-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 165078939) is 16,19-difluoro-22-[(2S)-2-methylpiperidin-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-methylpiperidin-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-methylpiperidin-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 CC(C)C1NCCC2CCCNC3CCCC(F)C3C3NC4C(CC3F)C(N3CCCC[C@@H]3C)NC(=O)N4C21.
What is the InChIKey of 16,19-difluoro-22-[(2S)-2-methylpiperidin-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 QCRYOVLLUQTGPQ-GMWMAXRESA-N. The full InChI is InChI=1S/C30H52F2N6O/c1-17(2)25-27-19(12-14-34-25)9-7-13-33-23-11-6-10-21(31)24(23)26-22(32)16-20-28(37-15-5-4-8-18(37)3)36-30(39)38(27)29(20)35-26/h17-29,33-35H,4-16H2,1-3H3,(H,36,39)/t18-,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?/m0/s1.
What are the key properties of 16,19-difluoro-22-[(2S)-2-methylpiperidin-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-methylpiperidin-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 550.78 g/mol, XLogP of 3.75, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16,19-difluoro-22-[(2S)-2-methylpiperidin-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 165078939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).