CID 162168677

C51H65BF2N10NaO10 — CID 162168677

IUPAC—
SMILESCC(=O)OOC(C)=O.CC(=O)O[B][CH-]O.CCC(NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)C1CCN(C)CC1.CCC(NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)C1CCNCC1.CO.[Na+]
InChIInChI=1S/C22H26FN5O.C21H24FN5O.C4H6O4.C3H5BO3.CH4O.Na/c1-3-20(15-8-10-27(2)11-9-15)26-22(29)19-12-24-14-21-18(19)13-25-28(21)17-6-4-16(23)5-7-17;1-2-19(14-7-9-23-10-8-14)26-21(28)18-11-24-13-20-17(18)12-25-27(20)16-5-3-15(22)4-6-16;1-3(5)7-8-4(2)6;1-3(6)7-4-2-5;1-2;/h4-7,12-15,20H,3,8-11H2,1-2H3,(H,26,29);3-6,11-14,19,23H,2,7-10H2,1H3,(H,26,28);1-2H3;2,5H,1H3;2H,1H3;/q;;;-1;;+1
InChIKeyXDEGOJGLOQDQDB-UHFFFAOYSA-N
MW1049.94 g/mol
LogP2.78
Rot. Bonds12

About CID 162168677

CID 162168677 (PubChem CID 162168677) has the molecular formula C51H65BF2N10NaO10 and a molecular weight of 1049.94 g/mol.

Molecular Properties

Compound NameCID 162168677
PubChem CID162168677
Molecular FormulaC51H65BF2N10NaO10
Molecular Weight1049.94 g/mol
Exact Mass1049.48
IUPAC Name—
SMILESCC(=O)OOC(C)=O.CC(=O)O[B][CH-]O.CCC(NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)C1CCN(C)CC1.CCC(NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)C1CCNCC1.CO.[Na+]
InChIInChI=1S/C22H26FN5O.C21H24FN5O.C4H6O4.C3H5BO3.CH4O.Na/c1-3-20(15-8-10-27(2)11-9-15)26-22(29)19-12-24-14-21-18(19)13-25-28(21)17-6-4-16(23)5-7-17;1-2-19(14-7-9-23-10-8-14)26-21(28)18-11-24-13-20-17(18)12-25-27(20)16-5-3-15(22)4-6-16;1-3(5)7-8-4(2)6;1-3(6)7-4-2-5;1-2;/h4-7,12-15,20H,3,8-11H2,1-2H3,(H,26,29);3-6,11-14,19,23H,2,7-10H2,1H3,(H,26,28);1-2H3;2,5H,1H3;2H,1H3;/q;;;-1;;+1
InChIKeyXDEGOJGLOQDQDB-UHFFFAOYSA-N
XLogP2.78
TPSA254.25 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.94
LogP ≤ 52.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-N-[(1S)-1-(1-methylpyrazol-4-yl)propyl]pyrazolo[5,4-c]pyridine-4-carboxamide
CID 45137396
N-[1-(1-carbamoylpiperidin-4-yl)propyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide
CID 45137540
N-[1-(1-acetylpiperidin-4-yl)propyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide
CID 45137541
1-(4-Fluorophenyl)-1H-pyrazolo[3,4-c]pyridine-4-carboxylic acid [1-(1-methyl-piperidin-4-yl)-propyl]-amide
CID 59278099
N-[1-(1-acetylpiperidin-3-yl)propyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide
CID 59278120
1-(4-fluorophenyl)-N-[(1S)-1-pyridin-3-ylethyl]pyrazolo[5,4-c]pyridine-4-carboxamide
CID 59278158
Tert-butyl 4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]piperidine-1-carboxylate
CID 59278288
3-(1-{[1-(4-fluorophenyl)-1H-pyrazolo[3,4-c]pyridine-4-carbonyl]-amino}-propyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 59278352
1-(4-fluorophenyl)-1H-pyrazolo[3,4-c]pyridine-4-carboxylic acid (1-piperidin-4-yl-propyl)-amide
CID 59278379
1-(4-Fluorophenyl)-1H-pyrazolo[3,4-c]pyridine-4-carboxylic acid ((S)-1-pyridin-4-yl-propyl)-amide
CID 59278390
1-(4-fluorophenyl)-N-[1-(1-methylpiperidin-3-yl)propyl]pyrazolo[5,4-c]pyridine-4-carboxamide
CID 59278408
1-(4-fluorophenyl)-N-(1-pyridin-3-ylethyl)pyrazolo[5,4-c]pyridine-4-carboxamide
CID 72244551

Frequently Asked Questions

What is the IUPAC name of CID 162168677?
The IUPAC name of CID 162168677 (CID 162168677) is not available.
What is the SMILES notation for CID 162168677?
The canonical SMILES for CID 162168677 is CC(=O)OOC(C)=O.CC(=O)O[B][CH-]O.CCC(NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)C1CCN(C)CC1.CCC(NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)C1CCNCC1.CO.[Na+].
What is the InChIKey of CID 162168677?
The InChIKey is XDEGOJGLOQDQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O.C21H24FN5O.C4H6O4.C3H5BO3.CH4O.Na/c1-3-20(15-8-10-27(2)11-9-15)26-22(29)19-12-24-14-21-18(19)13-25-28(21)17-6-4-16(23)5-7-17;1-2-19(14-7-9-23-10-8-14)26-21(28)18-11-24-13-20-17(18)12-25-27(20)16-5-3-15(22)4-6-16;1-3(5)7-8-4(2)6;1-3(6)7-4-2-5;1-2;/h4-7,12-15,20H,3,8-11H2,1-2H3,(H,26,29);3-6,11-14,19,23H,2,7-10H2,1H3,(H,26,28);1-2H3;2,5H,1H3;2H,1H3;/q;;;-1;;+1.
What are the key properties of CID 162168677?
CID 162168677 has a molecular weight of 1049.94 g/mol, XLogP of 2.78, 12 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162168677 is sourced from PubChem (CID 162168677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).