1-cyclopropyl-6,8-difluoro-5-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid

C28H26F2N4O4S — CID 59002944

IUPAC1-cyclopropyl-6,8-difluoro-5-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid
SMILESCOc1ccc(CSc2c(F)c(NCCNc3ccccn3)c(F)c3c2c(=O)c(C(=O)O)cn3C2CC2)cc1
InChIInChI=1S/C28H26F2N4O4S/c1-38-18-9-5-16(6-10-18)15-39-27-21-25(34(17-7-8-17)14-19(26(21)35)28(36)37)22(29)24(23(27)30)33-13-12-32-20-4-2-3-11-31-20/h2-6,9-11,14,17,33H,7-8,12-13,15H2,1H3,(H,31,32)(H,36,37)
InChIKeySSFDUSOJHNYZIF-UHFFFAOYSA-N
MW552.60 g/mol
LogP5.53
Rot. Bonds11

About 1-cyclopropyl-6,8-difluoro-5-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid

1-cyclopropyl-6,8-difluoro-5-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid (PubChem CID 59002944) has the molecular formula C28H26F2N4O4S and a molecular weight of 552.60 g/mol. Its IUPAC name is 1-cyclopropyl-6,8-difluoro-5-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6,8-difluoro-5-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid
PubChem CID59002944
Molecular FormulaC28H26F2N4O4S
Molecular Weight552.60 g/mol
Exact Mass552.16
IUPAC Name1-cyclopropyl-6,8-difluoro-5-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid
SMILESCOc1ccc(CSc2c(F)c(NCCNc3ccccn3)c(F)c3c2c(=O)c(C(=O)O)cn3C2CC2)cc1
InChIInChI=1S/C28H26F2N4O4S/c1-38-18-9-5-16(6-10-18)15-39-27-21-25(34(17-7-8-17)14-19(26(21)35)28(36)37)22(29)24(23(27)30)33-13-12-32-20-4-2-3-11-31-20/h2-6,9-11,14,17,33H,7-8,12-13,15H2,1H3,(H,31,32)(H,36,37)
InChIKeySSFDUSOJHNYZIF-UHFFFAOYSA-N
XLogP5.53
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6,8-difluoro-5-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6,8-difluoro-5-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid (CID 59002944) is 1-cyclopropyl-6,8-difluoro-5-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6,8-difluoro-5-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6,8-difluoro-5-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid is COc1ccc(CSc2c(F)c(NCCNc3ccccn3)c(F)c3c2c(=O)c(C(=O)O)cn3C2CC2)cc1.
What is the InChIKey of 1-cyclopropyl-6,8-difluoro-5-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid?
The InChIKey is SSFDUSOJHNYZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O4S/c1-38-18-9-5-16(6-10-18)15-39-27-21-25(34(17-7-8-17)14-19(26(21)35)28(36)37)22(29)24(23(27)30)33-13-12-32-20-4-2-3-11-31-20/h2-6,9-11,14,17,33H,7-8,12-13,15H2,1H3,(H,31,32)(H,36,37).
What are the key properties of 1-cyclopropyl-6,8-difluoro-5-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid?
1-cyclopropyl-6,8-difluoro-5-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid has a molecular weight of 552.60 g/mol, XLogP of 5.53, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6,8-difluoro-5-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid is sourced from PubChem (CID 59002944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).