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

C21H22F5N5O3S — CID 59550097

IUPAC(6R)-1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one
SMILESN[C@@H](CC(=O)N1CCc2c(nc(-c3cccs3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)[C@H]1O
InChIInChI=1S/C21H22F5N5O3S/c22-20(23)5-3-15(32)31(19(20)34)9-11(27)8-16(33)30-6-4-12-13(10-30)28-18(14-2-1-7-35-14)29-17(12)21(24,25)26/h1-2,7,11,19,34H,3-6,8-10,27H2/t11-,19+/m0/s1
InChIKeyODHDKYQTZUUNJQ-JEOXALJRSA-N
MW519.50 g/mol
LogP2.40
Rot. Bonds5

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

(6R)-1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one (PubChem CID 59550097) has the molecular formula C21H22F5N5O3S and a molecular weight of 519.50 g/mol. Its IUPAC name is (6R)-1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one.

Molecular Properties

Compound Name(6R)-1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one
PubChem CID59550097
Molecular FormulaC21H22F5N5O3S
Molecular Weight519.50 g/mol
Exact Mass519.14
IUPAC Name(6R)-1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one
SMILESN[C@@H](CC(=O)N1CCc2c(nc(-c3cccs3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)[C@H]1O
InChIInChI=1S/C21H22F5N5O3S/c22-20(23)5-3-15(32)31(19(20)34)9-11(27)8-16(33)30-6-4-12-13(10-30)28-18(14-2-1-7-35-14)29-17(12)21(24,25)26/h1-2,7,11,19,34H,3-6,8-10,27H2/t11-,19+/m0/s1
InChIKeyODHDKYQTZUUNJQ-JEOXALJRSA-N
XLogP2.40
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.50
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6R)-1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-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 (6R)-1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one?
The IUPAC name of (6R)-1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one (CID 59550097) is (6R)-1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one.
What is the SMILES notation for (6R)-1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one?
The canonical SMILES for (6R)-1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one is N[C@@H](CC(=O)N1CCc2c(nc(-c3cccs3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)[C@H]1O.
What is the InChIKey of (6R)-1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one?
The InChIKey is ODHDKYQTZUUNJQ-JEOXALJRSA-N. The full InChI is InChI=1S/C21H22F5N5O3S/c22-20(23)5-3-15(32)31(19(20)34)9-11(27)8-16(33)30-6-4-12-13(10-30)28-18(14-2-1-7-35-14)29-17(12)21(24,25)26/h1-2,7,11,19,34H,3-6,8-10,27H2/t11-,19+/m0/s1.
What are the key properties of (6R)-1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one?
(6R)-1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one has a molecular weight of 519.50 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one is sourced from PubChem (CID 59550097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).