CID 171092620

C29H48BFN6O2 — CID 171092620

IUPAC—
SMILESCC.CC(C)(C)OC=O.Cc1cn(-c2ncc(F)cc2C2CCN(C3CCC4(C3)CN(C)C4)CC2)nn1.[B]C
InChIInChI=1S/C21H29FN6.C5H10O2.C2H6.CH3B/c1-15-12-28(25-24-15)20-19(9-17(22)11-23-20)16-4-7-27(8-5-16)18-3-6-21(10-18)13-26(2)14-21;1-5(2,3)7-4-6;2*1-2/h9,11-12,16,18H,3-8,10,13-14H2,1-2H3;4H,1-3H3;1-2H3;1H3
InChIKeyQFCHBHBQVUMYHX-UHFFFAOYSA-N
MW542.55 g/mol
LogP4.96
Rot. Bonds4

About CID 171092620

CID 171092620 (PubChem CID 171092620) has the molecular formula C29H48BFN6O2 and a molecular weight of 542.55 g/mol.

Molecular Properties

Compound NameCID 171092620
PubChem CID171092620
Molecular FormulaC29H48BFN6O2
Molecular Weight542.55 g/mol
Exact Mass542.39
IUPAC Name—
SMILESCC.CC(C)(C)OC=O.Cc1cn(-c2ncc(F)cc2C2CCN(C3CCC4(C3)CN(C)C4)CC2)nn1.[B]C
InChIInChI=1S/C21H29FN6.C5H10O2.C2H6.CH3B/c1-15-12-28(25-24-15)20-19(9-17(22)11-23-20)16-4-7-27(8-5-16)18-3-6-21(10-18)13-26(2)14-21;1-5(2,3)7-4-6;2*1-2/h9,11-12,16,18H,3-8,10,13-14H2,1-2H3;4H,1-3H3;1-2H3;1H3
InChIKeyQFCHBHBQVUMYHX-UHFFFAOYSA-N
XLogP4.96
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.55
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-[4-[5-fluoro-2-(4-methyltriazol-1-yl)-3-pyridinyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171092429
ethane;1-[6-[4-[5-fluoro-2-(4-methyltriazol-1-yl)-3-pyridinyl]piperidin-1-yl]-2-azaspiro[3.4]octan-2-yl]ethanone;pentane
CID 171092691
5-fluoro-2-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]pyridine-3-carbaldehyde
CID 171849786
2-[4-[5-fluoro-2-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-3-pyridinyl]phenyl]ethanol
CID 171849713
6-[4-(2-hydroxyphenyl)piperidin-1-yl]-2-azaspiro[3.4]octane-2-carbaldehyde
CID 175239982
6-[4-[5-fluoro-2-(4-methylpyrimidin-5-yl)-3-pyridinyl]piperazin-1-yl]-2-methyl-2-azaspiro[3.4]octane
CID 171092466
(Z)-1-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-3-methyliminoprop-1-en-1-amine
CID 171092729
1-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]ethane-1,2-diimine
CID 171092474
ethyl (6R)-6-[4-[3-(2,5-dimethylpyrazol-3-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171849483
3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline
CID 171092715
ethyl (6R)-6-[4-[3-(6-cyano-3-pyridinyl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171849628
ethyl (6S)-6-[4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171850061

Frequently Asked Questions

What is the IUPAC name of CID 171092620?
The IUPAC name of CID 171092620 (CID 171092620) is not available.
What is the SMILES notation for CID 171092620?
The canonical SMILES for CID 171092620 is CC.CC(C)(C)OC=O.Cc1cn(-c2ncc(F)cc2C2CCN(C3CCC4(C3)CN(C)C4)CC2)nn1.[B]C.
What is the InChIKey of CID 171092620?
The InChIKey is QFCHBHBQVUMYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6.C5H10O2.C2H6.CH3B/c1-15-12-28(25-24-15)20-19(9-17(22)11-23-20)16-4-7-27(8-5-16)18-3-6-21(10-18)13-26(2)14-21;1-5(2,3)7-4-6;2*1-2/h9,11-12,16,18H,3-8,10,13-14H2,1-2H3;4H,1-3H3;1-2H3;1H3.
What are the key properties of CID 171092620?
CID 171092620 has a molecular weight of 542.55 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171092620 is sourced from PubChem (CID 171092620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).