6-[[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]-methylamino]pyrazine-2-carbonitrile

C29H26FN7O3 — CID 169220373

IUPAC6-[[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]-methylamino]pyrazine-2-carbonitrile
SMILESCN(c1cncc(C#N)n1)C1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccc(OC5CCC5)cc34)ccc2F)C1
InChIInChI=1S/C29H26FN7O3/c1-36(27-14-32-13-18(12-31)33-27)19-15-37(16-19)29(39)24-9-17(5-8-25(24)30)10-26-23-11-21(40-20-3-2-4-20)6-7-22(23)28(38)35-34-26/h5-9,11,13-14,19-20H,2-4,10,15-16H2,1H3,(H,35,38)
InChIKeyMHOOMWVOTCVOFO-UHFFFAOYSA-N
MW539.57 g/mol
LogP3.21
Rot. Bonds7

About 6-[[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]-methylamino]pyrazine-2-carbonitrile

6-[[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]-methylamino]pyrazine-2-carbonitrile (PubChem CID 169220373) has the molecular formula C29H26FN7O3 and a molecular weight of 539.57 g/mol. Its IUPAC name is 6-[[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]-methylamino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name6-[[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]-methylamino]pyrazine-2-carbonitrile
PubChem CID169220373
Molecular FormulaC29H26FN7O3
Molecular Weight539.57 g/mol
Exact Mass539.21
IUPAC Name6-[[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]-methylamino]pyrazine-2-carbonitrile
SMILESCN(c1cncc(C#N)n1)C1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccc(OC5CCC5)cc34)ccc2F)C1
InChIInChI=1S/C29H26FN7O3/c1-36(27-14-32-13-18(12-31)33-27)19-15-37(16-19)29(39)24-9-17(5-8-25(24)30)10-26-23-11-21(40-20-3-2-4-20)6-7-22(23)28(38)35-34-26/h5-9,11,13-14,19-20H,2-4,10,15-16H2,1H3,(H,35,38)
InChIKeyMHOOMWVOTCVOFO-UHFFFAOYSA-N
XLogP3.21
TPSA128.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.57
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]-methylamino]pyrazine-2-carbonitrile?
The IUPAC name of 6-[[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]-methylamino]pyrazine-2-carbonitrile (CID 169220373) is 6-[[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]-methylamino]pyrazine-2-carbonitrile.
What is the SMILES notation for 6-[[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]-methylamino]pyrazine-2-carbonitrile?
The canonical SMILES for 6-[[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]-methylamino]pyrazine-2-carbonitrile is CN(c1cncc(C#N)n1)C1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccc(OC5CCC5)cc34)ccc2F)C1.
What is the InChIKey of 6-[[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]-methylamino]pyrazine-2-carbonitrile?
The InChIKey is MHOOMWVOTCVOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O3/c1-36(27-14-32-13-18(12-31)33-27)19-15-37(16-19)29(39)24-9-17(5-8-25(24)30)10-26-23-11-21(40-20-3-2-4-20)6-7-22(23)28(38)35-34-26/h5-9,11,13-14,19-20H,2-4,10,15-16H2,1H3,(H,35,38).
What are the key properties of 6-[[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]-methylamino]pyrazine-2-carbonitrile?
6-[[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]-methylamino]pyrazine-2-carbonitrile has a molecular weight of 539.57 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]-methylamino]pyrazine-2-carbonitrile is sourced from PubChem (CID 169220373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).