tert-butyl (3S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazine-1-carboxylate

C23H27FN4O3 — CID 167093684

IUPACtert-butyl (3S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cccc(OCc2ccc(C#N)cc2F)n1
InChIInChI=1S/C23H27FN4O3/c1-16-14-27(22(29)31-23(2,3)4)10-11-28(16)20-6-5-7-21(26-20)30-15-18-9-8-17(13-25)12-19(18)24/h5-9,12,16H,10-11,14-15H2,1-4H3/t16-/m0/s1
InChIKeyKDUFZDFRBYKUOD-INIZCTEOSA-N
MW426.49 g/mol
LogP4.12
Rot. Bonds4

About tert-butyl (3S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazine-1-carboxylate (PubChem CID 167093684) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
PubChem CID167093684
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC Nametert-butyl (3S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cccc(OCc2ccc(C#N)cc2F)n1
InChIInChI=1S/C23H27FN4O3/c1-16-14-27(22(29)31-23(2,3)4)10-11-28(16)20-6-5-7-21(26-20)30-15-18-9-8-17(13-25)12-19(18)24/h5-9,12,16H,10-11,14-15H2,1-4H3/t16-/m0/s1
InChIKeyKDUFZDFRBYKUOD-INIZCTEOSA-N
XLogP4.12
TPSA78.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate
CID 167093664
tert-butyl (3R)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-formyl-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 167438505
tert-butyl 3-[(4-cyano-2-fluorophenyl)methoxy]pyrazole-1-carboxylate
CID 162737357
4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid
CID 175368029
tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 86329594
tert-butyl 4-[5-[(4-bromo-2-fluorophenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 67037362
tert-butyl (3R)-3-[[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 169090339
tert-butyl (3S)-3-methyl-4-(6-phenylmethoxypyridazin-3-yl)piperazine-1-carboxylate
CID 178116354
tert-butyl 4-[4-cyano-3-[(4-cyano-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidine-1-carboxylate
CID 162737688
3-fluoro-4-[[6-(2-oxopiperazin-1-yl)-2-pyridinyl]oxymethyl]benzonitrile
CID 150388776
4-[[6-(1,4-diazepan-1-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 164544839
tert-butyl 4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176905532

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazine-1-carboxylate (CID 167093684) is tert-butyl (3S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cccc(OCc2ccc(C#N)cc2F)n1.
What is the InChIKey of tert-butyl (3S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is KDUFZDFRBYKUOD-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-16-14-27(22(29)31-23(2,3)4)10-11-28(16)20-6-5-7-21(26-20)30-15-18-9-8-17(13-25)12-19(18)24/h5-9,12,16H,10-11,14-15H2,1-4H3/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 167093684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).