[4-fluoro-2-[1-methyl-6-oxo-5-[[6-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-6-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]methyl acetate

C38H38FN7O5S — CID 118116658

IUPAC[4-fluoro-2-[1-methyl-6-oxo-5-[[6-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-6-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]methyl acetate
SMILESC=CC(=O)N[C@H]1CCCN(c2cccc(Nc3cc(-c4cc(F)cc(-n5ncc6c7c(sc6c5=O)CCCC7)c4COC(C)=O)cn(C)c3=O)n2)C1
InChIInChI=1S/C38H38FN7O5S/c1-4-35(48)41-25-9-8-14-45(20-25)34-13-7-12-33(43-34)42-30-15-23(19-44(3)37(30)49)27-16-24(39)17-31(29(27)21-51-22(2)47)46-38(50)36-28(18-40-46)26-10-5-6-11-32(26)52-36/h4,7,12-13,15-19,25H,1,5-6,8-11,14,20-21H2,2-3H3,(H,41,48)(H,42,43)/t25-/m0/s1
InChIKeyGFTSKKRLOSAATA-VWLOTQADSA-N
MW723.83 g/mol
LogP5.30
Rot. Bonds9

About [4-fluoro-2-[1-methyl-6-oxo-5-[[6-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-6-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]methyl acetate

[4-fluoro-2-[1-methyl-6-oxo-5-[[6-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-6-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]methyl acetate (PubChem CID 118116658) has the molecular formula C38H38FN7O5S and a molecular weight of 723.83 g/mol. Its IUPAC name is [4-fluoro-2-[1-methyl-6-oxo-5-[[6-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-6-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]methyl acetate.

Molecular Properties

Compound Name[4-fluoro-2-[1-methyl-6-oxo-5-[[6-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-6-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]methyl acetate
PubChem CID118116658
Molecular FormulaC38H38FN7O5S
Molecular Weight723.83 g/mol
Exact Mass723.26
IUPAC Name[4-fluoro-2-[1-methyl-6-oxo-5-[[6-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-6-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]methyl acetate
SMILESC=CC(=O)N[C@H]1CCCN(c2cccc(Nc3cc(-c4cc(F)cc(-n5ncc6c7c(sc6c5=O)CCCC7)c4COC(C)=O)cn(C)c3=O)n2)C1
InChIInChI=1S/C38H38FN7O5S/c1-4-35(48)41-25-9-8-14-45(20-25)34-13-7-12-33(43-34)42-30-15-23(19-44(3)37(30)49)27-16-24(39)17-31(29(27)21-51-22(2)47)46-38(50)36-28(18-40-46)26-10-5-6-11-32(26)52-36/h4,7,12-13,15-19,25H,1,5-6,8-11,14,20-21H2,2-3H3,(H,41,48)(H,42,43)/t25-/m0/s1
InChIKeyGFTSKKRLOSAATA-VWLOTQADSA-N
XLogP5.30
TPSA140.45 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.83
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-fluoro-2-[1-methyl-6-oxo-5-[[6-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-6-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-[1-methyl-6-oxo-5-[[6-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-6-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]methyl acetate?
The IUPAC name of [4-fluoro-2-[1-methyl-6-oxo-5-[[6-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-6-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]methyl acetate (CID 118116658) is [4-fluoro-2-[1-methyl-6-oxo-5-[[6-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-6-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]methyl acetate.
What is the SMILES notation for [4-fluoro-2-[1-methyl-6-oxo-5-[[6-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-6-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]methyl acetate?
The canonical SMILES for [4-fluoro-2-[1-methyl-6-oxo-5-[[6-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-6-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]methyl acetate is C=CC(=O)N[C@H]1CCCN(c2cccc(Nc3cc(-c4cc(F)cc(-n5ncc6c7c(sc6c5=O)CCCC7)c4COC(C)=O)cn(C)c3=O)n2)C1.
What is the InChIKey of [4-fluoro-2-[1-methyl-6-oxo-5-[[6-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-6-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]methyl acetate?
The InChIKey is GFTSKKRLOSAATA-VWLOTQADSA-N. The full InChI is InChI=1S/C38H38FN7O5S/c1-4-35(48)41-25-9-8-14-45(20-25)34-13-7-12-33(43-34)42-30-15-23(19-44(3)37(30)49)27-16-24(39)17-31(29(27)21-51-22(2)47)46-38(50)36-28(18-40-46)26-10-5-6-11-32(26)52-36/h4,7,12-13,15-19,25H,1,5-6,8-11,14,20-21H2,2-3H3,(H,41,48)(H,42,43)/t25-/m0/s1.
What are the key properties of [4-fluoro-2-[1-methyl-6-oxo-5-[[6-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-6-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]methyl acetate?
[4-fluoro-2-[1-methyl-6-oxo-5-[[6-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-6-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]methyl acetate has a molecular weight of 723.83 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-[1-methyl-6-oxo-5-[[6-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-6-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]methyl acetate is sourced from PubChem (CID 118116658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).