tert-butyl (3R,5R)-3-[[4-(4-chloro-2-fluorophenyl)phthalazin-1-yl]amino]-5-fluoropiperidine-1-carboxylate

C24H25ClF2N4O2 — CID 169230328

IUPACtert-butyl (3R,5R)-3-[[4-(4-chloro-2-fluorophenyl)phthalazin-1-yl]amino]-5-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@@H](Nc2nnc(-c3ccc(Cl)cc3F)c3ccccc23)C1
InChIInChI=1S/C24H25ClF2N4O2/c1-24(2,3)33-23(32)31-12-15(26)11-16(13-31)28-22-18-7-5-4-6-17(18)21(29-30-22)19-9-8-14(25)10-20(19)27/h4-10,15-16H,11-13H2,1-3H3,(H,28,30)/t15-,16-/m1/s1
InChIKeyAJKWSAFUZZBODV-HZPDHXFCSA-N
MW474.94 g/mol
LogP5.85
Rot. Bonds3

About tert-butyl (3R,5R)-3-[[4-(4-chloro-2-fluorophenyl)phthalazin-1-yl]amino]-5-fluoropiperidine-1-carboxylate

tert-butyl (3R,5R)-3-[[4-(4-chloro-2-fluorophenyl)phthalazin-1-yl]amino]-5-fluoropiperidine-1-carboxylate (PubChem CID 169230328) has the molecular formula C24H25ClF2N4O2 and a molecular weight of 474.94 g/mol. Its IUPAC name is tert-butyl (3R,5R)-3-[[4-(4-chloro-2-fluorophenyl)phthalazin-1-yl]amino]-5-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5R)-3-[[4-(4-chloro-2-fluorophenyl)phthalazin-1-yl]amino]-5-fluoropiperidine-1-carboxylate
PubChem CID169230328
Molecular FormulaC24H25ClF2N4O2
Molecular Weight474.94 g/mol
Exact Mass474.16
IUPAC Nametert-butyl (3R,5R)-3-[[4-(4-chloro-2-fluorophenyl)phthalazin-1-yl]amino]-5-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@@H](Nc2nnc(-c3ccc(Cl)cc3F)c3ccccc23)C1
InChIInChI=1S/C24H25ClF2N4O2/c1-24(2,3)33-23(32)31-12-15(26)11-16(13-31)28-22-18-7-5-4-6-17(18)21(29-30-22)19-9-8-14(25)10-20(19)27/h4-10,15-16H,11-13H2,1-3H3,(H,28,30)/t15-,16-/m1/s1
InChIKeyAJKWSAFUZZBODV-HZPDHXFCSA-N
XLogP5.85
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.94
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-[(4-chlorophthalazin-1-yl)amino]pyrrolidine-1-carboxylate
CID 169259251
tert-butyl 3-[[4-(4-bromo-2-methoxyphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 175387977
tert-butyl (3R)-3-[[4-[4-(difluoromethyl)-2-methoxyphenyl]phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 170553899
tert-butyl (3R)-3-[[4-(2-methoxy-6-methyl-3-pyridinyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151464
tert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
CID 166151316
tert-butyl (3aS,6aR)-5-[(4-chlorothieno[2,3-d]pyridazin-7-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 171043568
5-chloro-2-[4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol
CID 170156820
tert-butyl (3R)-3-[[1-(4-bromo-2-methoxyphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
CID 166151271
tert-butyl (3aS,6aR)-5-[[6-chloro-4-methyl-5-(trifluoromethyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 175884045
tert-butyl (3S)-3-[[8-fluoro-4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylate
CID 169259258
tert-butyl (3S,5S)-3-[(6-bromopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylate
CID 154686819
tert-butyl (3R)-3-[[4-(2-methoxy-4-methylphenyl)-7-(trifluoromethyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151325

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5R)-3-[[4-(4-chloro-2-fluorophenyl)phthalazin-1-yl]amino]-5-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5R)-3-[[4-(4-chloro-2-fluorophenyl)phthalazin-1-yl]amino]-5-fluoropiperidine-1-carboxylate (CID 169230328) is tert-butyl (3R,5R)-3-[[4-(4-chloro-2-fluorophenyl)phthalazin-1-yl]amino]-5-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5R)-3-[[4-(4-chloro-2-fluorophenyl)phthalazin-1-yl]amino]-5-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5R)-3-[[4-(4-chloro-2-fluorophenyl)phthalazin-1-yl]amino]-5-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@@H](Nc2nnc(-c3ccc(Cl)cc3F)c3ccccc23)C1.
What is the InChIKey of tert-butyl (3R,5R)-3-[[4-(4-chloro-2-fluorophenyl)phthalazin-1-yl]amino]-5-fluoropiperidine-1-carboxylate?
The InChIKey is AJKWSAFUZZBODV-HZPDHXFCSA-N. The full InChI is InChI=1S/C24H25ClF2N4O2/c1-24(2,3)33-23(32)31-12-15(26)11-16(13-31)28-22-18-7-5-4-6-17(18)21(29-30-22)19-9-8-14(25)10-20(19)27/h4-10,15-16H,11-13H2,1-3H3,(H,28,30)/t15-,16-/m1/s1.
What are the key properties of tert-butyl (3R,5R)-3-[[4-(4-chloro-2-fluorophenyl)phthalazin-1-yl]amino]-5-fluoropiperidine-1-carboxylate?
tert-butyl (3R,5R)-3-[[4-(4-chloro-2-fluorophenyl)phthalazin-1-yl]amino]-5-fluoropiperidine-1-carboxylate has a molecular weight of 474.94 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5R)-3-[[4-(4-chloro-2-fluorophenyl)phthalazin-1-yl]amino]-5-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 169230328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).