methyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;2,2,2-trifluoro-1-[4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]ethanone

C46H41F3N8O3 — CID 87559297

IUPACmethyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;2,2,2-trifluoro-1-[4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]ethanone
SMILESCOC(=O)N1CCC(n2cnc3c(-c4ccc5ccccc5c4)ccnc32)CC1.O=C(N1CCC(n2cnc3c(-c4ccc5ccccc5c4)ccnc32)CC1)C(F)(F)F
InChIInChI=1S/C23H19F3N4O.C23H22N4O2/c24-23(25,26)22(31)29-11-8-18(9-12-29)30-14-28-20-19(7-10-27-21(20)30)17-6-5-15-3-1-2-4-16(15)13-17;1-29-23(28)26-12-9-19(10-13-26)27-15-25-21-20(8-11-24-22(21)27)18-7-6-16-4-2-3-5-17(16)14-18/h1-7,10,13-14,18H,8-9,11-12H2;2-8,11,14-15,19H,9-10,12-13H2,1H3
InChIKeyGWQOBWQTAPOJJH-UHFFFAOYSA-N
MW810.88 g/mol
LogP9.63
Rot. Bonds4

About methyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;2,2,2-trifluoro-1-[4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]ethanone

methyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;2,2,2-trifluoro-1-[4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]ethanone (PubChem CID 87559297) has the molecular formula C46H41F3N8O3 and a molecular weight of 810.88 g/mol. Its IUPAC name is methyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;2,2,2-trifluoro-1-[4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Namemethyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;2,2,2-trifluoro-1-[4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]ethanone
PubChem CID87559297
Molecular FormulaC46H41F3N8O3
Molecular Weight810.88 g/mol
Exact Mass810.33
IUPAC Namemethyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;2,2,2-trifluoro-1-[4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]ethanone
SMILESCOC(=O)N1CCC(n2cnc3c(-c4ccc5ccccc5c4)ccnc32)CC1.O=C(N1CCC(n2cnc3c(-c4ccc5ccccc5c4)ccnc32)CC1)C(F)(F)F
InChIInChI=1S/C23H19F3N4O.C23H22N4O2/c24-23(25,26)22(31)29-11-8-18(9-12-29)30-14-28-20-19(7-10-27-21(20)30)17-6-5-15-3-1-2-4-16(15)13-17;1-29-23(28)26-12-9-19(10-13-26)27-15-25-21-20(8-11-24-22(21)27)18-7-6-16-4-2-3-5-17(16)14-18/h1-7,10,13-14,18H,8-9,11-12H2;2-8,11,14-15,19H,9-10,12-13H2,1H3
InChIKeyGWQOBWQTAPOJJH-UHFFFAOYSA-N
XLogP9.63
TPSA111.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.88
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;2,2,2-trifluoro-1-[4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;2,2,2-trifluoro-1-[4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of methyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;2,2,2-trifluoro-1-[4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]ethanone (CID 87559297) is methyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;2,2,2-trifluoro-1-[4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for methyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;2,2,2-trifluoro-1-[4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for methyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;2,2,2-trifluoro-1-[4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]ethanone is COC(=O)N1CCC(n2cnc3c(-c4ccc5ccccc5c4)ccnc32)CC1.O=C(N1CCC(n2cnc3c(-c4ccc5ccccc5c4)ccnc32)CC1)C(F)(F)F.
What is the InChIKey of methyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;2,2,2-trifluoro-1-[4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]ethanone?
The InChIKey is GWQOBWQTAPOJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O.C23H22N4O2/c24-23(25,26)22(31)29-11-8-18(9-12-29)30-14-28-20-19(7-10-27-21(20)30)17-6-5-15-3-1-2-4-16(15)13-17;1-29-23(28)26-12-9-19(10-13-26)27-15-25-21-20(8-11-24-22(21)27)18-7-6-16-4-2-3-5-17(16)14-18/h1-7,10,13-14,18H,8-9,11-12H2;2-8,11,14-15,19H,9-10,12-13H2,1H3.
What are the key properties of methyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;2,2,2-trifluoro-1-[4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]ethanone?
methyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;2,2,2-trifluoro-1-[4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]ethanone has a molecular weight of 810.88 g/mol, XLogP of 9.63, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;2,2,2-trifluoro-1-[4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 87559297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).