6-[(5S)-3-[3-[1-(4-fluorophenyl)cyclobutyl]oxypropanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile

C25H27FN4O2 — CID 167423681

IUPAC6-[(5S)-3-[3-[1-(4-fluorophenyl)cyclobutyl]oxypropanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2C3CC[C@H]2CN(C(=O)CCOC2(c4ccc(F)cc4)CCC2)C3)nc1
InChIInChI=1S/C25H27FN4O2/c26-20-5-3-19(4-6-20)25(11-1-12-25)32-13-10-24(31)29-16-21-7-8-22(17-29)30(21)23-9-2-18(14-27)15-28-23/h2-6,9,15,21-22H,1,7-8,10-13,16-17H2/t21-,22?/m0/s1
InChIKeyIAXXHAIUXHMUAI-HMTLIYDFSA-N
MW434.52 g/mol
LogP3.76
Rot. Bonds6

About 6-[(5S)-3-[3-[1-(4-fluorophenyl)cyclobutyl]oxypropanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile

6-[(5S)-3-[3-[1-(4-fluorophenyl)cyclobutyl]oxypropanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile (PubChem CID 167423681) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 6-[(5S)-3-[3-[1-(4-fluorophenyl)cyclobutyl]oxypropanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(5S)-3-[3-[1-(4-fluorophenyl)cyclobutyl]oxypropanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
PubChem CID167423681
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name6-[(5S)-3-[3-[1-(4-fluorophenyl)cyclobutyl]oxypropanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2C3CC[C@H]2CN(C(=O)CCOC2(c4ccc(F)cc4)CCC2)C3)nc1
InChIInChI=1S/C25H27FN4O2/c26-20-5-3-19(4-6-20)25(11-1-12-25)32-13-10-24(31)29-16-21-7-8-22(17-29)30(21)23-9-2-18(14-27)15-28-23/h2-6,9,15,21-22H,1,7-8,10-13,16-17H2/t21-,22?/m0/s1
InChIKeyIAXXHAIUXHMUAI-HMTLIYDFSA-N
XLogP3.76
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US10550105, Example 495
CID 154826168
2-(4-(2-(Benzyloxy)acetyl)piperazin-1-yl)nicotinonitrile
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6-((S)-3-((R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl)nicotinonitrile
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6-[3-[6-(4-Fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]piperidin-1-yl]pyridine-3-carbonitrile
CID 66856754
1-(4-fluorophenyl)ethyl N-[(3S,4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 68305779
6-[3-[3-[1-(3,4-Difluorophenyl)cyclobutyl]oxypropanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156250425
6-[3-[2-[1-(3,5-Difluoro-4-pyridinyl)cyclobutyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156250458
6-[3-[2-[1-(3,4-Difluorophenyl)cyclopropyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156251990
6-[(1S,4S)-5-[2-[1-(3,4-difluorophenyl)cyclopropyl]oxyacetyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile
CID 156252054
6-[3-[2-[(1S)-1-(3,4-difluorophenyl)ethoxy]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156263936
6-[3-[2-[(6-fluoro-2,3-dihydro-1H-inden-1-yl)oxy]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156263941
6-[3-[2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)oxy]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156263942

Frequently Asked Questions

What is the IUPAC name of 6-[(5S)-3-[3-[1-(4-fluorophenyl)cyclobutyl]oxypropanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(5S)-3-[3-[1-(4-fluorophenyl)cyclobutyl]oxypropanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile (CID 167423681) is 6-[(5S)-3-[3-[1-(4-fluorophenyl)cyclobutyl]oxypropanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(5S)-3-[3-[1-(4-fluorophenyl)cyclobutyl]oxypropanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(5S)-3-[3-[1-(4-fluorophenyl)cyclobutyl]oxypropanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2C3CC[C@H]2CN(C(=O)CCOC2(c4ccc(F)cc4)CCC2)C3)nc1.
What is the InChIKey of 6-[(5S)-3-[3-[1-(4-fluorophenyl)cyclobutyl]oxypropanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?
The InChIKey is IAXXHAIUXHMUAI-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H27FN4O2/c26-20-5-3-19(4-6-20)25(11-1-12-25)32-13-10-24(31)29-16-21-7-8-22(17-29)30(21)23-9-2-18(14-27)15-28-23/h2-6,9,15,21-22H,1,7-8,10-13,16-17H2/t21-,22?/m0/s1.
What are the key properties of 6-[(5S)-3-[3-[1-(4-fluorophenyl)cyclobutyl]oxypropanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?
6-[(5S)-3-[3-[1-(4-fluorophenyl)cyclobutyl]oxypropanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile has a molecular weight of 434.52 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5S)-3-[3-[1-(4-fluorophenyl)cyclobutyl]oxypropanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 167423681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).