6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one

C36H38FN7O5 — CID 56655666

IUPAC6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
SMILESCn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C(=O)N3CCC(C)(O)CC3)cn2)c1=O
InChIInChI=1S/C36H38FN7O5/c1-35(2,3)23-15-22-19-39-44(34(48)31(22)26(37)16-23)29-8-6-7-24(25(29)20-45)27-17-28(33(47)42(5)41-27)40-30-10-9-21(18-38-30)32(46)43-13-11-36(4,49)12-14-43/h6-10,15-19,45,49H,11-14,20H2,1-5H3,(H,38,40)
InChIKeyMQIAZDXMJDVSJI-UHFFFAOYSA-N
MW667.74 g/mol
LogP4.20
Rot. Bonds6

About 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one (PubChem CID 56655666) has the molecular formula C36H38FN7O5 and a molecular weight of 667.74 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
PubChem CID56655666
Molecular FormulaC36H38FN7O5
Molecular Weight667.74 g/mol
Exact Mass667.29
IUPAC Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
SMILESCn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C(=O)N3CCC(C)(O)CC3)cn2)c1=O
InChIInChI=1S/C36H38FN7O5/c1-35(2,3)23-15-22-19-39-44(34(48)31(22)26(37)16-23)29-8-6-7-24(25(29)20-45)27-17-28(33(47)42(5)41-27)40-30-10-9-21(18-38-30)32(46)43-13-11-36(4,49)12-14-43/h6-10,15-19,45,49H,11-14,20H2,1-5H3,(H,38,40)
InChIKeyMQIAZDXMJDVSJI-UHFFFAOYSA-N
XLogP4.20
TPSA155.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.74
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one (CID 56655666) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one is Cn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C(=O)N3CCC(C)(O)CC3)cn2)c1=O.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one?
The InChIKey is MQIAZDXMJDVSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN7O5/c1-35(2,3)23-15-22-19-39-44(34(48)31(22)26(37)16-23)29-8-6-7-24(25(29)20-45)27-17-28(33(47)42(5)41-27)40-30-10-9-21(18-38-30)32(46)43-13-11-36(4,49)12-14-43/h6-10,15-19,45,49H,11-14,20H2,1-5H3,(H,38,40).
What are the key properties of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one?
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one has a molecular weight of 667.74 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one is sourced from PubChem (CID 56655666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).