2-[4-fluoro-2-oxo-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-6-yl]oxyacetonitrile

C23H22F4N6O3 — CID 138594177

IUPAC2-[4-fluoro-2-oxo-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-6-yl]oxyacetonitrile
SMILESN#CCOc1cc(F)c2c(c1)N(CC(F)(F)F)C(=O)C21CCN(c2nc3c(c(=O)[nH]2)CCCN3)CC1
InChIInChI=1S/C23H22F4N6O3/c24-15-10-13(36-9-5-28)11-16-17(15)22(20(35)33(16)12-23(25,26)27)3-7-32(8-4-22)21-30-18-14(19(34)31-21)2-1-6-29-18/h10-11H,1-4,6-9,12H2,(H2,29,30,31,34)
InChIKeyVFCZUQXPPICYSK-UHFFFAOYSA-N
MW506.46 g/mol
LogP2.62
Rot. Bonds4

About 2-[4-fluoro-2-oxo-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-6-yl]oxyacetonitrile

2-[4-fluoro-2-oxo-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-6-yl]oxyacetonitrile (PubChem CID 138594177) has the molecular formula C23H22F4N6O3 and a molecular weight of 506.46 g/mol. Its IUPAC name is 2-[4-fluoro-2-oxo-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-6-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[4-fluoro-2-oxo-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-6-yl]oxyacetonitrile
PubChem CID138594177
Molecular FormulaC23H22F4N6O3
Molecular Weight506.46 g/mol
Exact Mass506.17
IUPAC Name2-[4-fluoro-2-oxo-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-6-yl]oxyacetonitrile
SMILESN#CCOc1cc(F)c2c(c1)N(CC(F)(F)F)C(=O)C21CCN(c2nc3c(c(=O)[nH]2)CCCN3)CC1
InChIInChI=1S/C23H22F4N6O3/c24-15-10-13(36-9-5-28)11-16-17(15)22(20(35)33(16)12-23(25,26)27)3-7-32(8-4-22)21-30-18-14(19(34)31-21)2-1-6-29-18/h10-11H,1-4,6-9,12H2,(H2,29,30,31,34)
InChIKeyVFCZUQXPPICYSK-UHFFFAOYSA-N
XLogP2.62
TPSA114.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.46
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-fluoro-2-oxo-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-6-yl]oxyacetonitrile with MolForge

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Related Compounds

6-[2-(Dimethylamino)ethoxy]-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 138594164
4-Fluoro-6-(2-methoxyethoxy)-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 138594166
4-Fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(2-morpholin-4-ylethoxy)spiro[indole-3,4'-piperidine]-2-one
CID 138594273
4-Fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(1-methylpiperidin-4-yl)oxyspiro[indole-3,4'-piperidine]-2-one
CID 138594278
4-Fluoro-6-(2-hydroxyethoxy)-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 138594320
4-Fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(2-pyrrolidin-1-ylethoxy)spiro[indole-3,4'-piperidine]-2-one
CID 138594327
4-Fluoro-6-methoxy-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 138594556
4-Fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]spiro[indole-3,4'-piperidine]-2-one
CID 138594154
4-Fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(2-piperidin-1-ylethoxy)spiro[indole-3,4'-piperidine]-2-one
CID 138594290
2-[4-Fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-2-oxospiro[indole-3,4'-piperidine]-6-yl]oxyacetic acid
CID 138594465
4-Fluoro-1-(2-hydroxyethyl)-6-methoxy-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 138594156
N-[[4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-2-oxospiro[indole-3,4'-piperidine]-6-yl]oxymethylsulfonyl]acetamide
CID 138594158

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-oxo-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-6-yl]oxyacetonitrile?
The IUPAC name of 2-[4-fluoro-2-oxo-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-6-yl]oxyacetonitrile (CID 138594177) is 2-[4-fluoro-2-oxo-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-6-yl]oxyacetonitrile.
What is the SMILES notation for 2-[4-fluoro-2-oxo-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-6-yl]oxyacetonitrile?
The canonical SMILES for 2-[4-fluoro-2-oxo-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-6-yl]oxyacetonitrile is N#CCOc1cc(F)c2c(c1)N(CC(F)(F)F)C(=O)C21CCN(c2nc3c(c(=O)[nH]2)CCCN3)CC1.
What is the InChIKey of 2-[4-fluoro-2-oxo-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-6-yl]oxyacetonitrile?
The InChIKey is VFCZUQXPPICYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N6O3/c24-15-10-13(36-9-5-28)11-16-17(15)22(20(35)33(16)12-23(25,26)27)3-7-32(8-4-22)21-30-18-14(19(34)31-21)2-1-6-29-18/h10-11H,1-4,6-9,12H2,(H2,29,30,31,34).
What are the key properties of 2-[4-fluoro-2-oxo-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-6-yl]oxyacetonitrile?
2-[4-fluoro-2-oxo-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-6-yl]oxyacetonitrile has a molecular weight of 506.46 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-oxo-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-6-yl]oxyacetonitrile is sourced from PubChem (CID 138594177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).