6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one

C22H27F3N4O3 — CID 139375811

IUPAC6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one
SMILESC[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2ccc3ncncc3c2=O)C2(CCCC2)C1
InChIInChI=1S/C22H27F3N4O3/c1-15(10-22(23,24)25)18(30)29-9-7-21(32,20(12-29)5-2-3-6-20)13-28-8-4-17-16(19(28)31)11-26-14-27-17/h4,8,11,14-15,32H,2-3,5-7,9-10,12-13H2,1H3/t15-,21?/m1/s1
InChIKeyUSOUQEBWUILHPA-RBFZIWAESA-N
MW452.48 g/mol
LogP2.90
Rot. Bonds4

About 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one

6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one (PubChem CID 139375811) has the molecular formula C22H27F3N4O3 and a molecular weight of 452.48 g/mol. Its IUPAC name is 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one
PubChem CID139375811
Molecular FormulaC22H27F3N4O3
Molecular Weight452.48 g/mol
Exact Mass452.20
IUPAC Name6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one
SMILESC[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2ccc3ncncc3c2=O)C2(CCCC2)C1
InChIInChI=1S/C22H27F3N4O3/c1-15(10-22(23,24)25)18(30)29-9-7-21(32,20(12-29)5-2-3-6-20)13-28-8-4-17-16(19(28)31)11-26-14-27-17/h4,8,11,14-15,32H,2-3,5-7,9-10,12-13H2,1H3/t15-,21?/m1/s1
InChIKeyUSOUQEBWUILHPA-RBFZIWAESA-N
XLogP2.90
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one with MolForge

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Related Compounds

US11807646, Example 158
CID 139372631
US11807646, Example 63
CID 139375394
US11807646, Example 60
CID 139375523
US11807646, Example 58
CID 139375545
US11807646, Example 56
CID 139375558
US11807646, Example 62
CID 139375575
US11807646, Example 61
CID 139375805
US11807646, Example 55
CID 139375807
US11807646, Example 57
CID 139375817
US11807646, Example 59
CID 139375395
6-[[10-Hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-methoxypyrido[4,3-d]pyrimidin-5-one
CID 139375381
6-[[10-Hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-piperazin-1-ylpyrido[4,3-d]pyrimidin-5-one
CID 139375385

Frequently Asked Questions

What is the IUPAC name of 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one (CID 139375811) is 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one is C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2ccc3ncncc3c2=O)C2(CCCC2)C1.
What is the InChIKey of 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is USOUQEBWUILHPA-RBFZIWAESA-N. The full InChI is InChI=1S/C22H27F3N4O3/c1-15(10-22(23,24)25)18(30)29-9-7-21(32,20(12-29)5-2-3-6-20)13-28-8-4-17-16(19(28)31)11-26-14-27-17/h4,8,11,14-15,32H,2-3,5-7,9-10,12-13H2,1H3/t15-,21?/m1/s1.
What are the key properties of 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one?
6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 452.48 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 139375811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).