6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one

C34H36FN7O3 — CID 123957685

IUPAC6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one
SMILESCc1c(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)n[nH]c(=O)c1Nc1ccc([C@H]2CCCN2C)cn1
InChIInChI=1S/C34H36FN7O3/c1-19-30(39-40-32(44)31(19)38-28-12-11-20(16-36-28)26-10-7-13-41(26)5)23-8-6-9-27(24(23)18-43)42-33(45)29-21(17-37-42)14-22(15-25(29)35)34(2,3)4/h6,8-9,11-12,14-17,26,43H,7,10,13,18H2,1-5H3,(H,40,44)(H,36,38,39)/t26-/m1/s1
InChIKeyCUIIDDDXQCBVNU-AREMUKBSSA-N
MW609.71 g/mol
LogP5.28
Rot. Bonds6

About 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one (PubChem CID 123957685) has the molecular formula C34H36FN7O3 and a molecular weight of 609.71 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one
PubChem CID123957685
Molecular FormulaC34H36FN7O3
Molecular Weight609.71 g/mol
Exact Mass609.29
IUPAC Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one
SMILESCc1c(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)n[nH]c(=O)c1Nc1ccc([C@H]2CCCN2C)cn1
InChIInChI=1S/C34H36FN7O3/c1-19-30(39-40-32(44)31(19)38-28-12-11-20(16-36-28)26-10-7-13-41(26)5)23-8-6-9-27(24(23)18-43)42-33(45)29-21(17-37-42)14-22(15-25(29)35)34(2,3)4/h6,8-9,11-12,14-17,26,43H,7,10,13,18H2,1-5H3,(H,40,44)(H,36,38,39)/t26-/m1/s1
InChIKeyCUIIDDDXQCBVNU-AREMUKBSSA-N
XLogP5.28
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.71
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one (CID 123957685) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one is Cc1c(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)n[nH]c(=O)c1Nc1ccc([C@H]2CCCN2C)cn1.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one?
The InChIKey is CUIIDDDXQCBVNU-AREMUKBSSA-N. The full InChI is InChI=1S/C34H36FN7O3/c1-19-30(39-40-32(44)31(19)38-28-12-11-20(16-36-28)26-10-7-13-41(26)5)23-8-6-9-27(24(23)18-43)42-33(45)29-21(17-37-42)14-22(15-25(29)35)34(2,3)4/h6,8-9,11-12,14-17,26,43H,7,10,13,18H2,1-5H3,(H,40,44)(H,36,38,39)/t26-/m1/s1.
What are the key properties of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one?
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one has a molecular weight of 609.71 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one is sourced from PubChem (CID 123957685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).