tert-butyl (3R)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-formyl-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate

C24H27FN4O5 — CID 167438505

IUPACtert-butyl (3R)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-formyl-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(OCc3ccc(C#N)cc3F)ccc2C=O)[C@@H](CO)C1
InChIInChI=1S/C24H27FN4O5/c1-24(2,3)34-23(32)28-8-9-29(19(12-28)14-31)22-17(13-30)6-7-21(27-22)33-15-18-5-4-16(11-26)10-20(18)25/h4-7,10,13,19,31H,8-9,12,14-15H2,1-3H3/t19-/m1/s1
InChIKeyOQSUJYGUVXTWAN-LJQANCHMSA-N
MW470.50 g/mol
LogP2.90
Rot. Bonds6

About tert-butyl (3R)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-formyl-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl (3R)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-formyl-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 167438505) has the molecular formula C24H27FN4O5 and a molecular weight of 470.50 g/mol. Its IUPAC name is tert-butyl (3R)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-formyl-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-formyl-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID167438505
Molecular FormulaC24H27FN4O5
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Nametert-butyl (3R)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-formyl-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(OCc3ccc(C#N)cc3F)ccc2C=O)[C@@H](CO)C1
InChIInChI=1S/C24H27FN4O5/c1-24(2,3)34-23(32)28-8-9-29(19(12-28)14-31)22-17(13-30)6-7-21(27-22)33-15-18-5-4-16(11-26)10-20(18)25/h4-7,10,13,19,31H,8-9,12,14-15H2,1-3H3/t19-/m1/s1
InChIKeyOQSUJYGUVXTWAN-LJQANCHMSA-N
XLogP2.90
TPSA115.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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 (3S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 167093684
tert-butyl 3-[(4-cyano-2-fluorophenyl)methoxy]pyrazole-1-carboxylate
CID 162737357
tert-butyl 4-[4-cyano-3-[(4-cyano-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidine-1-carboxylate
CID 162737688
tert-butyl 4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-cyclopropylpyrazol-1-yl]piperidine-1-carboxylate
CID 162737913
4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid
CID 175368029
tert-butyl 4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176905532
tert-butyl 3-[2-(4-cyano-2-fluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171940024
tert-butyl 4-[3-[(4-cyano-2-fluorophenyl)methyl]benzimidazol-5-yl]piperazine-1-carboxylate
CID 176905556
tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 175981019
tert-butyl (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 169207570
tert-butyl (3R)-3-[[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 169090339

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-formyl-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-formyl-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate (CID 167438505) is tert-butyl (3R)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-formyl-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-formyl-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-formyl-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(OCc3ccc(C#N)cc3F)ccc2C=O)[C@@H](CO)C1.
What is the InChIKey of tert-butyl (3R)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-formyl-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is OQSUJYGUVXTWAN-LJQANCHMSA-N. The full InChI is InChI=1S/C24H27FN4O5/c1-24(2,3)34-23(32)28-8-9-29(19(12-28)14-31)22-17(13-30)6-7-21(27-22)33-15-18-5-4-16(11-26)10-20(18)25/h4-7,10,13,19,31H,8-9,12,14-15H2,1-3H3/t19-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-formyl-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate?
tert-butyl (3R)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-formyl-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 470.50 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-formyl-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 167438505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).