3-[10,10-difluoro-1-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid

C24H23F5N4O3 — CID 171694263

IUPAC3-[10,10-difluoro-1-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(N2CCCC3(CN(Cc4cccnc4)CC(F)(F)C3)C2=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22F2N4O.C2HF3O2/c23-22(24)14-21(15-27(16-22)13-18-5-2-8-26-12-18)7-3-9-28(20(21)29)19-6-1-4-17(10-19)11-25;3-2(4,5)1(6)7/h1-2,4-6,8,10,12H,3,7,9,13-16H2;(H,6,7)
InChIKeyRTZZWUJZEHMLHA-UHFFFAOYSA-N
MW510.46 g/mol
LogP4.24
Rot. Bonds3

About 3-[10,10-difluoro-1-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid

3-[10,10-difluoro-1-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 171694263) has the molecular formula C24H23F5N4O3 and a molecular weight of 510.46 g/mol. Its IUPAC name is 3-[10,10-difluoro-1-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[10,10-difluoro-1-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID171694263
Molecular FormulaC24H23F5N4O3
Molecular Weight510.46 g/mol
Exact Mass510.17
IUPAC Name3-[10,10-difluoro-1-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(N2CCCC3(CN(Cc4cccnc4)CC(F)(F)C3)C2=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22F2N4O.C2HF3O2/c23-22(24)14-21(15-27(16-22)13-18-5-2-8-26-12-18)7-3-9-28(20(21)29)19-6-1-4-17(10-19)11-25;3-2(4,5)1(6)7/h1-2,4-6,8,10,12H,3,7,9,13-16H2;(H,6,7)
InChIKeyRTZZWUJZEHMLHA-UHFFFAOYSA-N
XLogP4.24
TPSA97.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7,7-difluoro-9-(1H-pyrazol-4-ylmethyl)-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one
CID 131694882
2-(pyridin-3-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155829354
10,10-difluoro-8-[(3-methylimidazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155858268
2-ethyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 171697221
6,6-difluoro-2-pyridin-3-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171696511
7-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155854192
4-oxo-N-propan-2-yl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide;2,2,2-trifluoroacetic acid
CID 171692682
2-(pyridin-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171697210
6-[2-oxo-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 118746553
1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)
CID 171693231
8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155824993
2-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171705447

Frequently Asked Questions

What is the IUPAC name of 3-[10,10-difluoro-1-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[10,10-difluoro-1-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid (CID 171694263) is 3-[10,10-difluoro-1-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[10,10-difluoro-1-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[10,10-difluoro-1-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid is N#Cc1cccc(N2CCCC3(CN(Cc4cccnc4)CC(F)(F)C3)C2=O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[10,10-difluoro-1-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is RTZZWUJZEHMLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O.C2HF3O2/c23-22(24)14-21(15-27(16-22)13-18-5-2-8-26-12-18)7-3-9-28(20(21)29)19-6-1-4-17(10-19)11-25;3-2(4,5)1(6)7/h1-2,4-6,8,10,12H,3,7,9,13-16H2;(H,6,7).
What are the key properties of 3-[10,10-difluoro-1-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?
3-[10,10-difluoro-1-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 510.46 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10,10-difluoro-1-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171694263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).