tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate

C28H26ClFN6O4 — CID 164674988

IUPACtert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate
SMILESCn1ncc(-c2ccc3c(=O)[nH]nc(CNC(=O)OC(C)(C)C)c3c2)c1-c1c(F)c(Cl)cc(OC2CC2)c1C#N
InChIInChI=1S/C28H26ClFN6O4/c1-28(2,3)40-27(38)32-13-21-17-9-14(5-8-16(17)26(37)35-34-21)19-12-33-36(4)25(19)23-18(11-31)22(39-15-6-7-15)10-20(29)24(23)30/h5,8-10,12,15H,6-7,13H2,1-4H3,(H,32,38)(H,35,37)
InChIKeyXJGAQESVNWUZCQ-UHFFFAOYSA-N
MW565.01 g/mol
LogP5.22
Rot. Bonds6

About tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate

tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate (PubChem CID 164674988) has the molecular formula C28H26ClFN6O4 and a molecular weight of 565.01 g/mol. Its IUPAC name is tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate
PubChem CID164674988
Molecular FormulaC28H26ClFN6O4
Molecular Weight565.01 g/mol
Exact Mass564.17
IUPAC Nametert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate
SMILESCn1ncc(-c2ccc3c(=O)[nH]nc(CNC(=O)OC(C)(C)C)c3c2)c1-c1c(F)c(Cl)cc(OC2CC2)c1C#N
InChIInChI=1S/C28H26ClFN6O4/c1-28(2,3)40-27(38)32-13-21-17-9-14(5-8-16(17)26(37)35-34-21)19-12-33-36(4)25(19)23-18(11-31)22(39-15-6-7-15)10-20(29)24(23)30/h5,8-10,12,15H,6-7,13H2,1-4H3,(H,32,38)(H,35,37)
InChIKeyXJGAQESVNWUZCQ-UHFFFAOYSA-N
XLogP5.22
TPSA134.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.01
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate (CID 164674988) is tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate is Cn1ncc(-c2ccc3c(=O)[nH]nc(CNC(=O)OC(C)(C)C)c3c2)c1-c1c(F)c(Cl)cc(OC2CC2)c1C#N.
What is the InChIKey of tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate?
The InChIKey is XJGAQESVNWUZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN6O4/c1-28(2,3)40-27(38)32-13-21-17-9-14(5-8-16(17)26(37)35-34-21)19-12-33-36(4)25(19)23-18(11-31)22(39-15-6-7-15)10-20(29)24(23)30/h5,8-10,12,15H,6-7,13H2,1-4H3,(H,32,38)(H,35,37).
What are the key properties of tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate?
tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate has a molecular weight of 565.01 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate is sourced from PubChem (CID 164674988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).