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

C34H34FN7O5 — CID 56656267

IUPAC6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(3-hydroxypyrrolidine-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(O)C3)cn2)c1=O
InChIInChI=1S/C34H34FN7O5/c1-34(2,3)21-12-20-16-37-42(33(47)30(20)25(35)13-21)28-7-5-6-23(24(28)18-43)26-14-27(32(46)40(4)39-26)38-29-9-8-19(15-36-29)31(45)41-11-10-22(44)17-41/h5-9,12-16,22,43-44H,10-11,17-18H2,1-4H3,(H,36,38)
InChIKeyKKPKSWRCUYHLEM-UHFFFAOYSA-N
MW639.69 g/mol
LogP3.42
Rot. Bonds6

About 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(3-hydroxypyrrolidine-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-(3-hydroxypyrrolidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one (PubChem CID 56656267) has the molecular formula C34H34FN7O5 and a molecular weight of 639.69 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(3-hydroxypyrrolidine-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-(3-hydroxypyrrolidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
PubChem CID56656267
Molecular FormulaC34H34FN7O5
Molecular Weight639.69 g/mol
Exact Mass639.26
IUPAC Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(3-hydroxypyrrolidine-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(O)C3)cn2)c1=O
InChIInChI=1S/C34H34FN7O5/c1-34(2,3)21-12-20-16-37-42(33(47)30(20)25(35)13-21)28-7-5-6-23(24(28)18-43)26-14-27(32(46)40(4)39-26)38-29-9-8-19(15-36-29)31(45)41-11-10-22(44)17-41/h5-9,12-16,22,43-44H,10-11,17-18H2,1-4H3,(H,36,38)
InChIKeyKKPKSWRCUYHLEM-UHFFFAOYSA-N
XLogP3.42
TPSA155.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.69
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(3-hydroxypyrrolidine-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-(3-hydroxypyrrolidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one (CID 56656267) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(3-hydroxypyrrolidine-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-(3-hydroxypyrrolidine-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-(3-hydroxypyrrolidine-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(O)C3)cn2)c1=O.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(3-hydroxypyrrolidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one?
The InChIKey is KKPKSWRCUYHLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN7O5/c1-34(2,3)21-12-20-16-37-42(33(47)30(20)25(35)13-21)28-7-5-6-23(24(28)18-43)26-14-27(32(46)40(4)39-26)38-29-9-8-19(15-36-29)31(45)41-11-10-22(44)17-41/h5-9,12-16,22,43-44H,10-11,17-18H2,1-4H3,(H,36,38).
What are the key properties of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(3-hydroxypyrrolidine-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-(3-hydroxypyrrolidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one has a molecular weight of 639.69 g/mol, XLogP of 3.42, 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-(3-hydroxypyrrolidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one is sourced from PubChem (CID 56656267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).