7-[4-[2-[4-(4-bromophenyl)-6-chloro-5-cyanopyrimidin-2-yl]sulfanylacetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C30H23BrClFN6O4S — CID 165368078

About 7-[4-[2-[4-(4-bromophenyl)-6-chloro-5-cyanopyrimidin-2-yl]sulfanylacetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[2-[4-(4-bromophenyl)-6-chloro-5-cyanopyrimidin-2-yl]sulfanylacetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 165368078) has the molecular formula C30H23BrClFN6O4S and a molecular weight of 697.97 g/mol. Its IUPAC name is 7-[4-[2-[4-(4-bromophenyl)-6-chloro-5-cyanopyrimidin-2-yl]sulfanylacetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[2-[4-(4-bromophenyl)-6-chloro-5-cyanopyrimidin-2-yl]sulfanylacetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 165368078
• Molecular Formula: C30H23BrClFN6O4S
• Molecular Weight: 697.97 g/mol
• Exact Mass: 696.04
• IUPAC Name: 7-[4-[2-[4-(4-bromophenyl)-6-chloro-5-cyanopyrimidin-2-yl]sulfanylacetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: N#Cc1c(Cl)nc(SCC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nc1-c1ccc(Br)cc1
• InChI: InChI=1S/C30H23BrClFN6O4S/c31-17-3-1-16(2-4-17)26-20(13-34)28(32)36-30(35-26)44-15-25(40)38-9-7-37(8-10-38)24-12-23-19(11-22(24)33)27(41)21(29(42)43)14-39(23)18-5-6-18/h1-4,11-12,14,18H,5-10,15H2,(H,42,43)
• InChIKey: IXQPZONTCCPWSN-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 132.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.97
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[4-(4-bromophenyl)-6-chloro-5-cyanopyrimidin-2-yl]sulfanylacetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[2-[4-(4-bromophenyl)-6-chloro-5-cyanopyrimidin-2-yl]sulfanylacetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 165368078) is 7-[4-[2-[4-(4-bromophenyl)-6-chloro-5-cyanopyrimidin-2-yl]sulfanylacetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[2-[4-(4-bromophenyl)-6-chloro-5-cyanopyrimidin-2-yl]sulfanylacetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[2-[4-(4-bromophenyl)-6-chloro-5-cyanopyrimidin-2-yl]sulfanylacetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is N#Cc1c(Cl)nc(SCC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nc1-c1ccc(Br)cc1.

What is the InChIKey of 7-[4-[2-[4-(4-bromophenyl)-6-chloro-5-cyanopyrimidin-2-yl]sulfanylacetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is IXQPZONTCCPWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrClFN6O4S/c31-17-3-1-16(2-4-17)26-20(13-34)28(32)36-30(35-26)44-15-25(40)38-9-7-37(8-10-38)24-12-23-19(11-22(24)33)27(41)21(29(42)43)14-39(23)18-5-6-18/h1-4,11-12,14,18H,5-10,15H2,(H,42,43).

What are the key properties of 7-[4-[2-[4-(4-bromophenyl)-6-chloro-5-cyanopyrimidin-2-yl]sulfanylacetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[2-[4-(4-bromophenyl)-6-chloro-5-cyanopyrimidin-2-yl]sulfanylacetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 697.97 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[2-[4-(4-bromophenyl)-6-chloro-5-cyanopyrimidin-2-yl]sulfanylacetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 165368078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).