22-[(2S,5S)-2,5-dimethylpiperidin-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

C31H54F2N6O — CID 165082803

IUPAC22-[(2S,5S)-2,5-dimethylpiperidin-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)CC[C@@H]3C)NC(=O)N4C21
InChIInChI=1S/C31H54F2N6O/c1-17(2)26-28-20(12-14-35-26)7-6-13-34-24-9-5-8-22(32)25(24)27-23(33)15-21-29(37-31(40)39(28)30(21)36-27)38-16-18(3)10-11-19(38)4/h17-30,34-36H,5-16H2,1-4H3,(H,37,40)/t18-,19-,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?/m0/s1
InChIKeyREMWXQSJYUCUIR-KSHSOISRSA-N
MW564.81 g/mol
LogP3.99
Rot. Bonds2

About 22-[(2S,5S)-2,5-dimethylpiperidin-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,5S)-2,5-dimethylpiperidin-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 165082803) has the molecular formula C31H54F2N6O and a molecular weight of 564.81 g/mol. Its IUPAC name is 22-[(2S,5S)-2,5-dimethylpiperidin-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,5S)-2,5-dimethylpiperidin-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 CID165082803
Molecular FormulaC31H54F2N6O
Molecular Weight564.81 g/mol
Exact Mass564.43
IUPAC Name22-[(2S,5S)-2,5-dimethylpiperidin-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)CC[C@@H]3C)NC(=O)N4C21
InChIInChI=1S/C31H54F2N6O/c1-17(2)26-28-20(12-14-35-26)7-6-13-34-24-9-5-8-22(32)25(24)27-23(33)15-21-29(37-31(40)39(28)30(21)36-27)38-16-18(3)10-11-19(38)4/h17-30,34-36H,5-16H2,1-4H3,(H,37,40)/t18-,19-,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?/m0/s1
InChIKeyREMWXQSJYUCUIR-KSHSOISRSA-N
XLogP3.99
TPSA71.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.81
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 22-[(2S,5S)-2,5-dimethylpiperidin-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

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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 22-[(2S,5S)-2,5-dimethylpiperidin-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,5S)-2,5-dimethylpiperidin-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 165082803) is 22-[(2S,5S)-2,5-dimethylpiperidin-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,5S)-2,5-dimethylpiperidin-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,5S)-2,5-dimethylpiperidin-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)CC[C@@H]3C)NC(=O)N4C21.
What is the InChIKey of 22-[(2S,5S)-2,5-dimethylpiperidin-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 REMWXQSJYUCUIR-KSHSOISRSA-N. The full InChI is InChI=1S/C31H54F2N6O/c1-17(2)26-28-20(12-14-35-26)7-6-13-34-24-9-5-8-22(32)25(24)27-23(33)15-21-29(37-31(40)39(28)30(21)36-27)38-16-18(3)10-11-19(38)4/h17-30,34-36H,5-16H2,1-4H3,(H,37,40)/t18-,19-,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?/m0/s1.
What are the key properties of 22-[(2S,5S)-2,5-dimethylpiperidin-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,5S)-2,5-dimethylpiperidin-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 564.81 g/mol, XLogP of 3.99, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[(2S,5S)-2,5-dimethylpiperidin-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 165082803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).