3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-fluorobenzoic acid

C25H18Cl2FN5O4 — CID 46238660

IUPAC3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-fluorobenzoic acid
SMILESCCn1nc(-c2cccc(-c3cc(C(=O)O)ccc3F)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
InChIInChI=1S/C25H18Cl2FN5O4/c1-2-33-23(34)21(30-25(37)31-22-17(26)11-29-12-18(22)27)10-20(32-33)14-5-3-4-13(8-14)16-9-15(24(35)36)6-7-19(16)28/h3-12H,2H2,1H3,(H,35,36)(H2,29,30,31,37)
InChIKeyBWPQUODMDGOJDF-UHFFFAOYSA-N
MW542.35 g/mol
LogP5.78
Rot. Bonds6

About 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-fluorobenzoic acid

3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-fluorobenzoic acid (PubChem CID 46238660) has the molecular formula C25H18Cl2FN5O4 and a molecular weight of 542.35 g/mol. Its IUPAC name is 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-fluorobenzoic acid
PubChem CID46238660
Molecular FormulaC25H18Cl2FN5O4
Molecular Weight542.35 g/mol
Exact Mass541.07
IUPAC Name3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-fluorobenzoic acid
SMILESCCn1nc(-c2cccc(-c3cc(C(=O)O)ccc3F)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
InChIInChI=1S/C25H18Cl2FN5O4/c1-2-33-23(34)21(30-25(37)31-22-17(26)11-29-12-18(22)27)10-20(32-33)14-5-3-4-13(8-14)16-9-15(24(35)36)6-7-19(16)28/h3-12H,2H2,1H3,(H,35,36)(H2,29,30,31,37)
InChIKeyBWPQUODMDGOJDF-UHFFFAOYSA-N
XLogP5.78
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.35
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-fluorobenzoic acid (CID 46238660) is 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-fluorobenzoic acid is CCn1nc(-c2cccc(-c3cc(C(=O)O)ccc3F)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O.
What is the InChIKey of 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-fluorobenzoic acid?
The InChIKey is BWPQUODMDGOJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2FN5O4/c1-2-33-23(34)21(30-25(37)31-22-17(26)11-29-12-18(22)27)10-20(32-33)14-5-3-4-13(8-14)16-9-15(24(35)36)6-7-19(16)28/h3-12H,2H2,1H3,(H,35,36)(H2,29,30,31,37).
What are the key properties of 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-fluorobenzoic acid?
3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-fluorobenzoic acid has a molecular weight of 542.35 g/mol, XLogP of 5.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-fluorobenzoic acid is sourced from PubChem (CID 46238660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).