4-[(1R,2R)-2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]cyclopropanecarbonyl]piperazine-1-carboxylic acid

C21H19F2N5O4S — CID 140546482

IUPAC4-[(1R,2R)-2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]cyclopropanecarbonyl]piperazine-1-carboxylic acid
SMILESN#Cc1c([C@@H]2C[C@H]2C(=O)N2CCN(C(=O)O)CC2)nc(SCc2cccc(F)c2F)[nH]c1=O
InChIInChI=1S/C21H19F2N5O4S/c22-15-3-1-2-11(16(15)23)10-33-20-25-17(14(9-24)18(29)26-20)12-8-13(12)19(30)27-4-6-28(7-5-27)21(31)32/h1-3,12-13H,4-8,10H2,(H,31,32)(H,25,26,29)/t12-,13-/m1/s1
InChIKeyTVYHAUBFVJXGEA-CHWSQXEVSA-N
MW475.48 g/mol
LogP2.14
Rot. Bonds5

About 4-[(1R,2R)-2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]cyclopropanecarbonyl]piperazine-1-carboxylic acid

4-[(1R,2R)-2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]cyclopropanecarbonyl]piperazine-1-carboxylic acid (PubChem CID 140546482) has the molecular formula C21H19F2N5O4S and a molecular weight of 475.48 g/mol. Its IUPAC name is 4-[(1R,2R)-2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]cyclopropanecarbonyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1R,2R)-2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]cyclopropanecarbonyl]piperazine-1-carboxylic acid
PubChem CID140546482
Molecular FormulaC21H19F2N5O4S
Molecular Weight475.48 g/mol
Exact Mass475.11
IUPAC Name4-[(1R,2R)-2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]cyclopropanecarbonyl]piperazine-1-carboxylic acid
SMILESN#Cc1c([C@@H]2C[C@H]2C(=O)N2CCN(C(=O)O)CC2)nc(SCc2cccc(F)c2F)[nH]c1=O
InChIInChI=1S/C21H19F2N5O4S/c22-15-3-1-2-11(16(15)23)10-33-20-25-17(14(9-24)18(29)26-20)12-8-13(12)19(30)27-4-6-28(7-5-27)21(31)32/h1-3,12-13H,4-8,10H2,(H,31,32)(H,25,26,29)/t12-,13-/m1/s1
InChIKeyTVYHAUBFVJXGEA-CHWSQXEVSA-N
XLogP2.14
TPSA130.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 135907817
4-(4-tert-butylphenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135907775
2-[(2,3-difluorophenyl)methylsulfanyl]-4-(3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135907772
2-[(2,3-difluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 154832808
2-benzylsulfanyl-4-cyclohexyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135434170
2-[(2,3-difluorophenyl)methylsulfanyl]-1H-benzimidazole
CID 40739070
4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid
CID 123230295
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135895055
[2-(2,3-difluorophenyl)cyclopropyl]-(4-hydroxypiperidin-1-yl)methanone
CID 111459530
6-[(2,3-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 61304812
1-[2-(2,3-difluorophenyl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251379
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 51896883

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]cyclopropanecarbonyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(1R,2R)-2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]cyclopropanecarbonyl]piperazine-1-carboxylic acid (CID 140546482) is 4-[(1R,2R)-2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]cyclopropanecarbonyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(1R,2R)-2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]cyclopropanecarbonyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(1R,2R)-2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]cyclopropanecarbonyl]piperazine-1-carboxylic acid is N#Cc1c([C@@H]2C[C@H]2C(=O)N2CCN(C(=O)O)CC2)nc(SCc2cccc(F)c2F)[nH]c1=O.
What is the InChIKey of 4-[(1R,2R)-2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]cyclopropanecarbonyl]piperazine-1-carboxylic acid?
The InChIKey is TVYHAUBFVJXGEA-CHWSQXEVSA-N. The full InChI is InChI=1S/C21H19F2N5O4S/c22-15-3-1-2-11(16(15)23)10-33-20-25-17(14(9-24)18(29)26-20)12-8-13(12)19(30)27-4-6-28(7-5-27)21(31)32/h1-3,12-13H,4-8,10H2,(H,31,32)(H,25,26,29)/t12-,13-/m1/s1.
What are the key properties of 4-[(1R,2R)-2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]cyclopropanecarbonyl]piperazine-1-carboxylic acid?
4-[(1R,2R)-2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]cyclopropanecarbonyl]piperazine-1-carboxylic acid has a molecular weight of 475.48 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]cyclopropanecarbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 140546482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).