7-[4-[2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C31H27FN6O6S — CID 166001737

IUPAC7-[4-[2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCOc1ccc(-c2nc(SCC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C31H27FN6O6S/c1-44-19-6-2-17(3-7-19)27-21(14-33)29(41)35-31(34-27)45-16-26(39)37-10-8-36(9-11-37)25-13-24-20(12-23(25)32)28(40)22(30(42)43)15-38(24)18-4-5-18/h2-3,6-7,12-13,15,18H,4-5,8-11,16H2,1H3,(H,42,43)(H,34,35,41)
InChIKeyDZJZTRHVFBIFTK-UHFFFAOYSA-N
MW630.66 g/mol
LogP3.25
Rot. Bonds8

About 7-[4-[2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 166001737) has the molecular formula C31H27FN6O6S and a molecular weight of 630.66 g/mol. Its IUPAC name is 7-[4-[2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-[2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID166001737
Molecular FormulaC31H27FN6O6S
Molecular Weight630.66 g/mol
Exact Mass630.17
IUPAC Name7-[4-[2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCOc1ccc(-c2nc(SCC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C31H27FN6O6S/c1-44-19-6-2-17(3-7-19)27-21(14-33)29(41)35-31(34-27)45-16-26(39)37-10-8-36(9-11-37)25-13-24-20(12-23(25)32)28(40)22(30(42)43)15-38(24)18-4-5-18/h2-3,6-7,12-13,15,18H,4-5,8-11,16H2,1H3,(H,42,43)(H,34,35,41)
InChIKeyDZJZTRHVFBIFTK-UHFFFAOYSA-N
XLogP3.25
TPSA161.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.66
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[4-[2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 166001737) is 7-[4-[2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-[2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-[2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is COc1ccc(-c2nc(SCC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 7-[4-[2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is DZJZTRHVFBIFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O6S/c1-44-19-6-2-17(3-7-19)27-21(14-33)29(41)35-31(34-27)45-16-26(39)37-10-8-36(9-11-37)25-13-24-20(12-23(25)32)28(40)22(30(42)43)15-38(24)18-4-5-18/h2-3,6-7,12-13,15,18H,4-5,8-11,16H2,1H3,(H,42,43)(H,34,35,41).
What are the key properties of 7-[4-[2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-[4-[2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 630.66 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 166001737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).