2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylic acid

C24H24F2N4O3 — CID 167564381

IUPAC2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylic acid
SMILESCC(F)(F)c1cccc(CNc2nc(N3CC4(CCC4)C3)nc(-c3ccco3)c2C(=O)O)c1
InChIInChI=1S/C24H24F2N4O3/c1-23(25,26)16-6-2-5-15(11-16)12-27-20-18(21(31)32)19(17-7-3-10-33-17)28-22(29-20)30-13-24(14-30)8-4-9-24/h2-3,5-7,10-11H,4,8-9,12-14H2,1H3,(H,31,32)(H,27,28,29)
InChIKeyFBWUKTBPLGPEOF-UHFFFAOYSA-N
MW454.48 g/mol
LogP5.15
Rot. Bonds7

About 2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylic acid

2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylic acid (PubChem CID 167564381) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is 2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylic acid
PubChem CID167564381
Molecular FormulaC24H24F2N4O3
Molecular Weight454.48 g/mol
Exact Mass454.18
IUPAC Name2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylic acid
SMILESCC(F)(F)c1cccc(CNc2nc(N3CC4(CCC4)C3)nc(-c3ccco3)c2C(=O)O)c1
InChIInChI=1S/C24H24F2N4O3/c1-23(25,26)16-6-2-5-15(11-16)12-27-20-18(21(31)32)19(17-7-3-10-33-17)28-22(29-20)30-13-24(14-30)8-4-9-24/h2-3,5-7,10-11H,4,8-9,12-14H2,1H3,(H,31,32)(H,27,28,29)
InChIKeyFBWUKTBPLGPEOF-UHFFFAOYSA-N
XLogP5.15
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

ethyl 2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylate
CID 167578957
4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)-2-(2-methylpropylamino)pyrimidine-5-carboxylic acid
CID 167544839
1-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea
CID 59684912
(4-tert-butylphenyl)-[5-[(3-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
CID 23612807
2-(furan-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide
CID 42749451
4-N-benzyl-6-piperidin-1-yl-2-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine
CID 23984522
5-[[3-(1,1-difluoroethyl)phenyl]methylamino]-7-methyl-3-morpholin-4-yl-1H-pyrido[2,3-d]pyridazine-2,8-dione
CID 169254500
methyl 4-(benzylamino)-6-chloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylate
CID 101482366
1-(2,4-dimethylphenyl)-3-(furan-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 1053837
N-[[3-(1,1-difluoroethyl)phenyl]methyl]propan-2-amine
CID 116992438
2-[(3-fluorophenyl)methylamino]-4,6-dimethylpyridine-3-carboxylic acid
CID 61003365
3,3,3-trifluoro-2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylpropanoic acid
CID 79789396

Frequently Asked Questions

What is the IUPAC name of 2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylic acid (CID 167564381) is 2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylic acid is CC(F)(F)c1cccc(CNc2nc(N3CC4(CCC4)C3)nc(-c3ccco3)c2C(=O)O)c1.
What is the InChIKey of 2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylic acid?
The InChIKey is FBWUKTBPLGPEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c1-23(25,26)16-6-2-5-15(11-16)12-27-20-18(21(31)32)19(17-7-3-10-33-17)28-22(29-20)30-13-24(14-30)8-4-9-24/h2-3,5-7,10-11H,4,8-9,12-14H2,1H3,(H,31,32)(H,27,28,29).
What are the key properties of 2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylic acid?
2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylic acid has a molecular weight of 454.48 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 167564381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).