2-[2-fluoro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]acetonitrile

C25H24F4N4S — CID 165023540

IUPAC2-[2-fluoro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]acetonitrile
SMILESN#CCc1ccc(CC2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1F
InChIInChI=1S/C25H24F4N4S/c26-21-10-16(1-2-18(21)4-7-30)9-17-3-5-24(12-17)6-8-33(14-24)22-20-11-19(13-25(27,28)29)34-23(20)32-15-31-22/h1-2,10-11,15,17H,3-6,8-9,12-14H2
InChIKeyRCUHLHGCAYYXPW-UHFFFAOYSA-N
MW488.55 g/mol
LogP6.24
Rot. Bonds5

About 2-[2-fluoro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]acetonitrile

2-[2-fluoro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]acetonitrile (PubChem CID 165023540) has the molecular formula C25H24F4N4S and a molecular weight of 488.55 g/mol. Its IUPAC name is 2-[2-fluoro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-fluoro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]acetonitrile
PubChem CID165023540
Molecular FormulaC25H24F4N4S
Molecular Weight488.55 g/mol
Exact Mass488.17
IUPAC Name2-[2-fluoro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]acetonitrile
SMILESN#CCc1ccc(CC2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1F
InChIInChI=1S/C25H24F4N4S/c26-21-10-16(1-2-18(21)4-7-30)9-17-3-5-24(12-17)6-8-33(14-24)22-20-11-19(13-25(27,28)29)34-23(20)32-15-31-22/h1-2,10-11,15,17H,3-6,8-9,12-14H2
InChIKeyRCUHLHGCAYYXPW-UHFFFAOYSA-N
XLogP6.24
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-fluoro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]acetonitrile
CID 134241482
3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzenesulfonamide
CID 164823939
4-[2-[(4-methylsulfonylphenyl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 165052276
3-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]phenyl]methyl]-1,3-oxazolidin-2-one
CID 165055434
(8R)-N-phenyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-amine
CID 167343638
1-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]phenyl]imidazolidin-2-one
CID 165100598
4-[(5R)-7-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 139315065
N-(2-methylpropyl)-6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine
CID 147886170
4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;8-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-2-azaspiro[4.4]nonane;4-[8-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-2-azaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 165108712
N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]aniline
CID 129301536
4-[7-[2-(oxan-4-yl)ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134594746
4-[7-[[4-(2-fluoropropan-2-yl)cyclohexyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 163809976

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]acetonitrile?
The IUPAC name of 2-[2-fluoro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]acetonitrile (CID 165023540) is 2-[2-fluoro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-fluoro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]acetonitrile?
The canonical SMILES for 2-[2-fluoro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]acetonitrile is N#CCc1ccc(CC2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1F.
What is the InChIKey of 2-[2-fluoro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]acetonitrile?
The InChIKey is RCUHLHGCAYYXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N4S/c26-21-10-16(1-2-18(21)4-7-30)9-17-3-5-24(12-17)6-8-33(14-24)22-20-11-19(13-25(27,28)29)34-23(20)32-15-31-22/h1-2,10-11,15,17H,3-6,8-9,12-14H2.
What are the key properties of 2-[2-fluoro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]acetonitrile?
2-[2-fluoro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]acetonitrile has a molecular weight of 488.55 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]acetonitrile is sourced from PubChem (CID 165023540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).