(5R)-1-[(2R)-2-amino-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-methylpiperidin-2-one

C20H23F8N5O2 — CID 87219667

IUPAC(5R)-1-[(2R)-2-amino-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-methylpiperidin-2-one
SMILESC[C@@H]1CCC(=O)N(C[C@H](N)CC(=O)N2CCc3c(nc(C(F)(F)C(F)(F)F)nc3C(F)(F)F)C2)C1
InChIInChI=1S/C20H23F8N5O2/c1-10-2-3-14(34)33(7-10)8-11(29)6-15(35)32-5-4-12-13(9-32)30-17(18(21,22)20(26,27)28)31-16(12)19(23,24)25/h10-11H,2-9,29H2,1H3/t10-,11-/m1/s1
InChIKeyXIGSSFWYVCBXNQ-GHMZBOCLSA-N
MW517.42 g/mol
LogP3.01
Rot. Bonds5

About (5R)-1-[(2R)-2-amino-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-methylpiperidin-2-one

(5R)-1-[(2R)-2-amino-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-methylpiperidin-2-one (PubChem CID 87219667) has the molecular formula C20H23F8N5O2 and a molecular weight of 517.42 g/mol. Its IUPAC name is (5R)-1-[(2R)-2-amino-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-methylpiperidin-2-one.

Molecular Properties

Compound Name(5R)-1-[(2R)-2-amino-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-methylpiperidin-2-one
PubChem CID87219667
Molecular FormulaC20H23F8N5O2
Molecular Weight517.42 g/mol
Exact Mass517.17
IUPAC Name(5R)-1-[(2R)-2-amino-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-methylpiperidin-2-one
SMILESC[C@@H]1CCC(=O)N(C[C@H](N)CC(=O)N2CCc3c(nc(C(F)(F)C(F)(F)F)nc3C(F)(F)F)C2)C1
InChIInChI=1S/C20H23F8N5O2/c1-10-2-3-14(34)33(7-10)8-11(29)6-15(35)32-5-4-12-13(9-32)30-17(18(21,22)20(26,27)28)31-16(12)19(23,24)25/h10-11H,2-9,29H2,1H3/t10-,11-/m1/s1
InChIKeyXIGSSFWYVCBXNQ-GHMZBOCLSA-N
XLogP3.01
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (5R)-1-[(2R)-2-amino-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-methylpiperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(2R)-2-amino-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-methylpiperidin-2-one?
The IUPAC name of (5R)-1-[(2R)-2-amino-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-methylpiperidin-2-one (CID 87219667) is (5R)-1-[(2R)-2-amino-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-methylpiperidin-2-one.
What is the SMILES notation for (5R)-1-[(2R)-2-amino-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-methylpiperidin-2-one?
The canonical SMILES for (5R)-1-[(2R)-2-amino-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-methylpiperidin-2-one is C[C@@H]1CCC(=O)N(C[C@H](N)CC(=O)N2CCc3c(nc(C(F)(F)C(F)(F)F)nc3C(F)(F)F)C2)C1.
What is the InChIKey of (5R)-1-[(2R)-2-amino-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-methylpiperidin-2-one?
The InChIKey is XIGSSFWYVCBXNQ-GHMZBOCLSA-N. The full InChI is InChI=1S/C20H23F8N5O2/c1-10-2-3-14(34)33(7-10)8-11(29)6-15(35)32-5-4-12-13(9-32)30-17(18(21,22)20(26,27)28)31-16(12)19(23,24)25/h10-11H,2-9,29H2,1H3/t10-,11-/m1/s1.
What are the key properties of (5R)-1-[(2R)-2-amino-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-methylpiperidin-2-one?
(5R)-1-[(2R)-2-amino-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-methylpiperidin-2-one has a molecular weight of 517.42 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[(2R)-2-amino-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-methylpiperidin-2-one is sourced from PubChem (CID 87219667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).