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

C29H47FN6O — CID 171092691

IUPACethane;1-[6-[4-[5-fluoro-2-(4-methyltriazol-1-yl)-3-pyridinyl]piperidin-1-yl]-2-azaspiro[3.4]octan-2-yl]ethanone;pentane
SMILESCC.CC(=O)N1CC2(CCC(N3CCC(c4cc(F)cnc4-n4cc(C)nn4)CC3)C2)C1.CCCCC
InChIInChI=1S/C22H29FN6O.C5H12.C2H6/c1-15-12-29(26-25-15)21-20(9-18(23)11-24-21)17-4-7-27(8-5-17)19-3-6-22(10-19)13-28(14-22)16(2)30;1-3-5-4-2;1-2/h9,11-12,17,19H,3-8,10,13-14H2,1-2H3;3-5H2,1-2H3;1-2H3
InChIKeyBXKGARYVRUTJCJ-UHFFFAOYSA-N
MW514.73 g/mol
LogP5.91
Rot. Bonds5

About 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

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 (PubChem CID 171092691) has the molecular formula C29H47FN6O and a molecular weight of 514.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;1-[6-[4-[5-fluoro-2-(4-methyltriazol-1-yl)-3-pyridinyl]piperidin-1-yl]-2-azaspiro[3.4]octan-2-yl]ethanone;pentane
PubChem CID171092691
Molecular FormulaC29H47FN6O
Molecular Weight514.73 g/mol
Exact Mass514.38
IUPAC Nameethane;1-[6-[4-[5-fluoro-2-(4-methyltriazol-1-yl)-3-pyridinyl]piperidin-1-yl]-2-azaspiro[3.4]octan-2-yl]ethanone;pentane
SMILESCC.CC(=O)N1CC2(CCC(N3CCC(c4cc(F)cnc4-n4cc(C)nn4)CC3)C2)C1.CCCCC
InChIInChI=1S/C22H29FN6O.C5H12.C2H6/c1-15-12-29(26-25-15)21-20(9-18(23)11-24-21)17-4-7-27(8-5-17)19-3-6-22(10-19)13-28(14-22)16(2)30;1-3-5-4-2;1-2/h9,11-12,17,19H,3-8,10,13-14H2,1-2H3;3-5H2,1-2H3;1-2H3
InChIKeyBXKGARYVRUTJCJ-UHFFFAOYSA-N
XLogP5.91
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.73
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC(=O)N1CC2(CCC(N3CCC(c4cc(F)cnc4-n4cc(C)nn4)CC3)C2)C1.CCCCC.
What is the InChIKey of 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?
The InChIKey is BXKGARYVRUTJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O.C5H12.C2H6/c1-15-12-29(26-25-15)21-20(9-18(23)11-24-21)17-4-7-27(8-5-17)19-3-6-22(10-19)13-28(14-22)16(2)30;1-3-5-4-2;1-2/h9,11-12,17,19H,3-8,10,13-14H2,1-2H3;3-5H2,1-2H3;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 514.73 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171092691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).