4-chloro-2-(2,4-difluorophenyl)-5-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]pyridazin-3-one

C19H13ClF3N3OS — CID 97079097

IUPAC4-chloro-2-(2,4-difluorophenyl)-5-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]pyridazin-3-one
SMILESO=c1c(Cl)c(N[C@H]2CCSc3c(F)cccc32)cnn1-c1ccc(F)cc1F
InChIInChI=1S/C19H13ClF3N3OS/c20-17-15(25-14-6-7-28-18-11(14)2-1-3-12(18)22)9-24-26(19(17)27)16-5-4-10(21)8-13(16)23/h1-5,8-9,14,25H,6-7H2/t14-/m0/s1
InChIKeyGMVUAISECXCJAK-AWEZNQCLSA-N
MW423.85 g/mol
LogP4.95
Rot. Bonds3

About 4-chloro-2-(2,4-difluorophenyl)-5-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]pyridazin-3-one

4-chloro-2-(2,4-difluorophenyl)-5-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]pyridazin-3-one (PubChem CID 97079097) has the molecular formula C19H13ClF3N3OS and a molecular weight of 423.85 g/mol. Its IUPAC name is 4-chloro-2-(2,4-difluorophenyl)-5-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(2,4-difluorophenyl)-5-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]pyridazin-3-one
PubChem CID97079097
Molecular FormulaC19H13ClF3N3OS
Molecular Weight423.85 g/mol
Exact Mass423.04
IUPAC Name4-chloro-2-(2,4-difluorophenyl)-5-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]pyridazin-3-one
SMILESO=c1c(Cl)c(N[C@H]2CCSc3c(F)cccc32)cnn1-c1ccc(F)cc1F
InChIInChI=1S/C19H13ClF3N3OS/c20-17-15(25-14-6-7-28-18-11(14)2-1-3-12(18)22)9-24-26(19(17)27)16-5-4-10(21)8-13(16)23/h1-5,8-9,14,25H,6-7H2/t14-/m0/s1
InChIKeyGMVUAISECXCJAK-AWEZNQCLSA-N
XLogP4.95
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,4-difluorophenyl)-5-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-(2,4-difluorophenyl)-5-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]pyridazin-3-one (CID 97079097) is 4-chloro-2-(2,4-difluorophenyl)-5-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(2,4-difluorophenyl)-5-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(2,4-difluorophenyl)-5-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]pyridazin-3-one is O=c1c(Cl)c(N[C@H]2CCSc3c(F)cccc32)cnn1-c1ccc(F)cc1F.
What is the InChIKey of 4-chloro-2-(2,4-difluorophenyl)-5-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]pyridazin-3-one?
The InChIKey is GMVUAISECXCJAK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H13ClF3N3OS/c20-17-15(25-14-6-7-28-18-11(14)2-1-3-12(18)22)9-24-26(19(17)27)16-5-4-10(21)8-13(16)23/h1-5,8-9,14,25H,6-7H2/t14-/m0/s1.
What are the key properties of 4-chloro-2-(2,4-difluorophenyl)-5-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]pyridazin-3-one?
4-chloro-2-(2,4-difluorophenyl)-5-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]pyridazin-3-one has a molecular weight of 423.85 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,4-difluorophenyl)-5-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]pyridazin-3-one is sourced from PubChem (CID 97079097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).