tert-butyl N-[1-[4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate

C27H32FN5O2 — CID 156787874

IUPACtert-butyl N-[1-[4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(c2cc(-c3cccc(NCc4cccc(F)c4)n3)ccn2)C1
InChIInChI=1S/C27H32FN5O2/c1-27(2,3)35-26(34)31-22-9-6-14-33(18-22)25-16-20(12-13-29-25)23-10-5-11-24(32-23)30-17-19-7-4-8-21(28)15-19/h4-5,7-8,10-13,15-16,22H,6,9,14,17-18H2,1-3H3,(H,30,32)(H,31,34)
InChIKeyNHWZBMDTGSCMRL-UHFFFAOYSA-N
MW477.58 g/mol
LogP5.39
Rot. Bonds6

About tert-butyl N-[1-[4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate

tert-butyl N-[1-[4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 156787874) has the molecular formula C27H32FN5O2 and a molecular weight of 477.58 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate
PubChem CID156787874
Molecular FormulaC27H32FN5O2
Molecular Weight477.58 g/mol
Exact Mass477.25
IUPAC Nametert-butyl N-[1-[4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(c2cc(-c3cccc(NCc4cccc(F)c4)n3)ccn2)C1
InChIInChI=1S/C27H32FN5O2/c1-27(2,3)35-26(34)31-22-9-6-14-33(18-22)25-16-20(12-13-29-25)23-10-5-11-24(32-23)30-17-19-7-4-8-21(28)15-19/h4-5,7-8,10-13,15-16,22H,6,9,14,17-18H2,1-3H3,(H,30,32)(H,31,34)
InChIKeyNHWZBMDTGSCMRL-UHFFFAOYSA-N
XLogP5.39
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate (CID 156787874) is tert-butyl N-[1-[4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCCN(c2cc(-c3cccc(NCc4cccc(F)c4)n3)ccn2)C1.
What is the InChIKey of tert-butyl N-[1-[4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is NHWZBMDTGSCMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O2/c1-27(2,3)35-26(34)31-22-9-6-14-33(18-22)25-16-20(12-13-29-25)23-10-5-11-24(32-23)30-17-19-7-4-8-21(28)15-19/h4-5,7-8,10-13,15-16,22H,6,9,14,17-18H2,1-3H3,(H,30,32)(H,31,34).
What are the key properties of tert-butyl N-[1-[4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 477.58 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 156787874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).