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

C36H36FN7O4S — CID 118116876

IUPACN-[(3S)-1-[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCCN(c2cccc(Nc3cc(-c4cc(F)cc(-n5ncc6c7c(sc6c5=O)CCCC7)c4CO)cn(C)c3=O)n2)C1
InChIInChI=1S/C36H36FN7O4S/c1-3-33(46)39-23-8-7-13-43(19-23)32-12-6-11-31(41-32)40-28-14-21(18-42(2)35(28)47)25-15-22(37)16-29(27(25)20-45)44-36(48)34-26(17-38-44)24-9-4-5-10-30(24)49-34/h3,6,11-12,14-18,23,45H,1,4-5,7-10,13,19-20H2,2H3,(H,39,46)(H,40,41)/t23-/m0/s1
InChIKeyXEYPMSHQWRKLCB-QHCPKHFHSA-N
MW681.79 g/mol
LogP4.73
Rot. Bonds8

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

N-[(3S)-1-[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]prop-2-enamide (PubChem CID 118116876) has the molecular formula C36H36FN7O4S and a molecular weight of 681.79 g/mol. Its IUPAC name is N-[(3S)-1-[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3S)-1-[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]prop-2-enamide
PubChem CID118116876
Molecular FormulaC36H36FN7O4S
Molecular Weight681.79 g/mol
Exact Mass681.25
IUPAC NameN-[(3S)-1-[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCCN(c2cccc(Nc3cc(-c4cc(F)cc(-n5ncc6c7c(sc6c5=O)CCCC7)c4CO)cn(C)c3=O)n2)C1
InChIInChI=1S/C36H36FN7O4S/c1-3-33(46)39-23-8-7-13-43(19-23)32-12-6-11-31(41-32)40-28-14-21(18-42(2)35(28)47)25-15-22(37)16-29(27(25)20-45)44-36(48)34-26(17-38-44)24-9-4-5-10-30(24)49-34/h3,6,11-12,14-18,23,45H,1,4-5,7-10,13,19-20H2,2H3,(H,39,46)(H,40,41)/t23-/m0/s1
InChIKeyXEYPMSHQWRKLCB-QHCPKHFHSA-N
XLogP4.73
TPSA134.38 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.79
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3S)-1-[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]prop-2-enamide (CID 118116876) is N-[(3S)-1-[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3S)-1-[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3S)-1-[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1CCCN(c2cccc(Nc3cc(-c4cc(F)cc(-n5ncc6c7c(sc6c5=O)CCCC7)c4CO)cn(C)c3=O)n2)C1.
What is the InChIKey of N-[(3S)-1-[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]prop-2-enamide?
The InChIKey is XEYPMSHQWRKLCB-QHCPKHFHSA-N. The full InChI is InChI=1S/C36H36FN7O4S/c1-3-33(46)39-23-8-7-13-43(19-23)32-12-6-11-31(41-32)40-28-14-21(18-42(2)35(28)47)25-15-22(37)16-29(27(25)20-45)44-36(48)34-26(17-38-44)24-9-4-5-10-30(24)49-34/h3,6,11-12,14-18,23,45H,1,4-5,7-10,13,19-20H2,2H3,(H,39,46)(H,40,41)/t23-/m0/s1.
What are the key properties of N-[(3S)-1-[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]prop-2-enamide?
N-[(3S)-1-[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]prop-2-enamide has a molecular weight of 681.79 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]prop-2-enamide is sourced from PubChem (CID 118116876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).