2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one

C36H37FN8O3S — CID 71557132

IUPAC2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESO=C1c2sc3c(c2CCN1c1cc(F)cc(-c2cc(Nc4ccc(N5CCN(C6COC6)CC5)cn4)c4nccn4n2)c1CO)CCCC3
InChIInChI=1S/C36H37FN8O3S/c37-22-15-27(28(19-46)31(16-22)44-9-7-26-25-3-1-2-4-32(25)49-34(26)36(44)47)29-17-30(35-38-8-10-45(35)41-29)40-33-6-5-23(18-39-33)42-11-13-43(14-12-42)24-20-48-21-24/h5-6,8,10,15-18,24,46H,1-4,7,9,11-14,19-21H2,(H,39,40)
InChIKeyRHFFPCMZTNVCDN-UHFFFAOYSA-N
MW680.81 g/mol
LogP4.83
Rot. Bonds7

About 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one

2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (PubChem CID 71557132) has the molecular formula C36H37FN8O3S and a molecular weight of 680.81 g/mol. Its IUPAC name is 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.

Molecular Properties

Compound Name2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
PubChem CID71557132
Molecular FormulaC36H37FN8O3S
Molecular Weight680.81 g/mol
Exact Mass680.27
IUPAC Name2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESO=C1c2sc3c(c2CCN1c1cc(F)cc(-c2cc(Nc4ccc(N5CCN(C6COC6)CC5)cn4)c4nccn4n2)c1CO)CCCC3
InChIInChI=1S/C36H37FN8O3S/c37-22-15-27(28(19-46)31(16-22)44-9-7-26-25-3-1-2-4-32(25)49-34(26)36(44)47)29-17-30(35-38-8-10-45(35)41-29)40-33-6-5-23(18-39-33)42-11-13-43(14-12-42)24-20-48-21-24/h5-6,8,10,15-18,24,46H,1-4,7,9,11-14,19-21H2,(H,39,40)
InChIKeyRHFFPCMZTNVCDN-UHFFFAOYSA-N
XLogP4.83
TPSA111.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.81
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (CID 71557132) is 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.
What is the SMILES notation for 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The canonical SMILES for 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is O=C1c2sc3c(c2CCN1c1cc(F)cc(-c2cc(Nc4ccc(N5CCN(C6COC6)CC5)cn4)c4nccn4n2)c1CO)CCCC3.
What is the InChIKey of 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The InChIKey is RHFFPCMZTNVCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN8O3S/c37-22-15-27(28(19-46)31(16-22)44-9-7-26-25-3-1-2-4-32(25)49-34(26)36(44)47)29-17-30(35-38-8-10-45(35)41-29)40-33-6-5-23(18-39-33)42-11-13-43(14-12-42)24-20-48-21-24/h5-6,8,10,15-18,24,46H,1-4,7,9,11-14,19-21H2,(H,39,40).
What are the key properties of 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one has a molecular weight of 680.81 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is sourced from PubChem (CID 71557132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).