2,7-diazaspiro[4.5]decan-7-yl-[3-fluoro-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)phenyl]methanone

C21H23FN6O — CID 169411318

IUPAC2,7-diazaspiro[4.5]decan-7-yl-[3-fluoro-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)phenyl]methanone
SMILESCc1nnc2ncc(-c3cc(F)cc(C(=O)N4CCCC5(CCNC5)C4)c3)cn12
InChIInChI=1S/C21H23FN6O/c1-14-25-26-20-24-10-17(11-28(14)20)15-7-16(9-18(22)8-15)19(29)27-6-2-3-21(13-27)4-5-23-12-21/h7-11,23H,2-6,12-13H2,1H3
InChIKeyQFHNZMPCOGUWFW-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.45
Rot. Bonds2

About 2,7-diazaspiro[4.5]decan-7-yl-[3-fluoro-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)phenyl]methanone

2,7-diazaspiro[4.5]decan-7-yl-[3-fluoro-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)phenyl]methanone (PubChem CID 169411318) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is 2,7-diazaspiro[4.5]decan-7-yl-[3-fluoro-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)phenyl]methanone.

Molecular Properties

Compound Name2,7-diazaspiro[4.5]decan-7-yl-[3-fluoro-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)phenyl]methanone
PubChem CID169411318
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name2,7-diazaspiro[4.5]decan-7-yl-[3-fluoro-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)phenyl]methanone
SMILESCc1nnc2ncc(-c3cc(F)cc(C(=O)N4CCCC5(CCNC5)C4)c3)cn12
InChIInChI=1S/C21H23FN6O/c1-14-25-26-20-24-10-17(11-28(14)20)15-7-16(9-18(22)8-15)19(29)27-6-2-3-21(13-27)4-5-23-12-21/h7-11,23H,2-6,12-13H2,1H3
InChIKeyQFHNZMPCOGUWFW-UHFFFAOYSA-N
XLogP2.45
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 25054452
3-(3-tert-butyl-6,8-difluoro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-4-methylbenzamide
CID 25059843
N-cyclopropyl-3-(6,8-difluoro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-5-fluoro-4-methylbenzamide
CID 25060092
3-(3-tert-butyl-6,8-difluoro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 25060093
N-(3-(2-(2-(3-(pyrrolidin-1-yl)propylamino)pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46883720
[(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone
CID 146430196
CD33 splicing modulator 1
CID 163196392
3-[5-[(4-Pyridinylmethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
CID 59662500
3-[(2R,4S)-1-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-4-fluoropyrrolidin-2-yl]-5-fluoro-N-methylbenzamide
CID 129137799
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-fluoro-2-(2-methyltetrazol-5-yl)phenyl]methanone
CID 130298553
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-methyl-2-(2-methyltetrazol-5-yl)phenyl]methanone
CID 130341768
US10138241, Example 32
CID 134328582

Frequently Asked Questions

What is the IUPAC name of 2,7-diazaspiro[4.5]decan-7-yl-[3-fluoro-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)phenyl]methanone?
The IUPAC name of 2,7-diazaspiro[4.5]decan-7-yl-[3-fluoro-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)phenyl]methanone (CID 169411318) is 2,7-diazaspiro[4.5]decan-7-yl-[3-fluoro-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)phenyl]methanone.
What is the SMILES notation for 2,7-diazaspiro[4.5]decan-7-yl-[3-fluoro-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)phenyl]methanone?
The canonical SMILES for 2,7-diazaspiro[4.5]decan-7-yl-[3-fluoro-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)phenyl]methanone is Cc1nnc2ncc(-c3cc(F)cc(C(=O)N4CCCC5(CCNC5)C4)c3)cn12.
What is the InChIKey of 2,7-diazaspiro[4.5]decan-7-yl-[3-fluoro-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)phenyl]methanone?
The InChIKey is QFHNZMPCOGUWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-14-25-26-20-24-10-17(11-28(14)20)15-7-16(9-18(22)8-15)19(29)27-6-2-3-21(13-27)4-5-23-12-21/h7-11,23H,2-6,12-13H2,1H3.
What are the key properties of 2,7-diazaspiro[4.5]decan-7-yl-[3-fluoro-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)phenyl]methanone?
2,7-diazaspiro[4.5]decan-7-yl-[3-fluoro-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)phenyl]methanone has a molecular weight of 394.45 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diazaspiro[4.5]decan-7-yl-[3-fluoro-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)phenyl]methanone is sourced from PubChem (CID 169411318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).