N-[(2S)-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]oxy]propan-2-yl]prop-2-enamide

C34H33FN6O5S — CID 118116785

IUPACN-[(2S)-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]oxy]propan-2-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H](C)COc1cccc(Nc2cc(-c3cc(F)cc(-n4ncc5c6c(sc5c4=O)CCCC6)c3CO)cn(C)c2=O)n1
InChIInChI=1S/C34H33FN6O5S/c1-4-30(43)37-19(2)18-46-31-11-7-10-29(39-31)38-26-12-20(16-40(3)33(26)44)23-13-21(35)14-27(25(23)17-42)41-34(45)32-24(15-36-41)22-8-5-6-9-28(22)47-32/h4,7,10-16,19,42H,1,5-6,8-9,17-18H2,2-3H3,(H,37,43)(H,38,39)/t19-/m0/s1
InChIKeyJQCPVYMJRFJIDR-IBGZPJMESA-N
MW656.74 g/mol
LogP4.53
Rot. Bonds10

About N-[(2S)-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]oxy]propan-2-yl]prop-2-enamide

N-[(2S)-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]oxy]propan-2-yl]prop-2-enamide (PubChem CID 118116785) has the molecular formula C34H33FN6O5S and a molecular weight of 656.74 g/mol. Its IUPAC name is N-[(2S)-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]oxy]propan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-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]oxy]propan-2-yl]prop-2-enamide
PubChem CID118116785
Molecular FormulaC34H33FN6O5S
Molecular Weight656.74 g/mol
Exact Mass656.22
IUPAC NameN-[(2S)-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]oxy]propan-2-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H](C)COc1cccc(Nc2cc(-c3cc(F)cc(-n4ncc5c6c(sc5c4=O)CCCC6)c3CO)cn(C)c2=O)n1
InChIInChI=1S/C34H33FN6O5S/c1-4-30(43)37-19(2)18-46-31-11-7-10-29(39-31)38-26-12-20(16-40(3)33(26)44)23-13-21(35)14-27(25(23)17-42)41-34(45)32-24(15-36-41)22-8-5-6-9-28(22)47-32/h4,7,10-16,19,42H,1,5-6,8-9,17-18H2,2-3H3,(H,37,43)(H,38,39)/t19-/m0/s1
InChIKeyJQCPVYMJRFJIDR-IBGZPJMESA-N
XLogP4.53
TPSA140.37 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.74
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[(2S)-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]oxy]propan-2-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-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]oxy]propan-2-yl]prop-2-enamide?
The IUPAC name of N-[(2S)-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]oxy]propan-2-yl]prop-2-enamide (CID 118116785) is N-[(2S)-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]oxy]propan-2-yl]prop-2-enamide.
What is the SMILES notation for N-[(2S)-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]oxy]propan-2-yl]prop-2-enamide?
The canonical SMILES for N-[(2S)-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]oxy]propan-2-yl]prop-2-enamide is C=CC(=O)N[C@@H](C)COc1cccc(Nc2cc(-c3cc(F)cc(-n4ncc5c6c(sc5c4=O)CCCC6)c3CO)cn(C)c2=O)n1.
What is the InChIKey of N-[(2S)-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]oxy]propan-2-yl]prop-2-enamide?
The InChIKey is JQCPVYMJRFJIDR-IBGZPJMESA-N. The full InChI is InChI=1S/C34H33FN6O5S/c1-4-30(43)37-19(2)18-46-31-11-7-10-29(39-31)38-26-12-20(16-40(3)33(26)44)23-13-21(35)14-27(25(23)17-42)41-34(45)32-24(15-36-41)22-8-5-6-9-28(22)47-32/h4,7,10-16,19,42H,1,5-6,8-9,17-18H2,2-3H3,(H,37,43)(H,38,39)/t19-/m0/s1.
What are the key properties of N-[(2S)-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]oxy]propan-2-yl]prop-2-enamide?
N-[(2S)-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]oxy]propan-2-yl]prop-2-enamide has a molecular weight of 656.74 g/mol, XLogP of 4.53, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-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]oxy]propan-2-yl]prop-2-enamide is sourced from PubChem (CID 118116785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).