tert-butyl N-[1-[5-bromo-3-cyano-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate

C23H23BrFN5O2 — CID 165141472

IUPACtert-butyl N-[1-[5-bromo-3-cyano-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ncc(Br)c(-c3ccc(C#N)c(F)c3)c2C#N)CC1
InChIInChI=1S/C23H23BrFN5O2/c1-23(2,3)32-22(31)29-16-6-8-30(9-7-16)21-17(12-27)20(18(24)13-28-21)14-4-5-15(11-26)19(25)10-14/h4-5,10,13,16H,6-9H2,1-3H3,(H,29,31)
InChIKeyUXVDGVZYUCLGIP-UHFFFAOYSA-N
MW500.37 g/mol
LogP4.89
Rot. Bonds3

About tert-butyl N-[1-[5-bromo-3-cyano-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[5-bromo-3-cyano-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 165141472) has the molecular formula C23H23BrFN5O2 and a molecular weight of 500.37 g/mol. Its IUPAC name is tert-butyl N-[1-[5-bromo-3-cyano-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-bromo-3-cyano-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate
PubChem CID165141472
Molecular FormulaC23H23BrFN5O2
Molecular Weight500.37 g/mol
Exact Mass499.10
IUPAC Nametert-butyl N-[1-[5-bromo-3-cyano-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ncc(Br)c(-c3ccc(C#N)c(F)c3)c2C#N)CC1
InChIInChI=1S/C23H23BrFN5O2/c1-23(2,3)32-22(31)29-16-6-8-30(9-7-16)21-17(12-27)20(18(24)13-28-21)14-4-5-15(11-26)19(25)10-14/h4-5,10,13,16H,6-9H2,1-3H3,(H,29,31)
InChIKeyUXVDGVZYUCLGIP-UHFFFAOYSA-N
XLogP4.89
TPSA102.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.37
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-bromo-3-cyano-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-bromo-3-cyano-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate (CID 165141472) is tert-butyl N-[1-[5-bromo-3-cyano-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-bromo-3-cyano-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-bromo-3-cyano-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ncc(Br)c(-c3ccc(C#N)c(F)c3)c2C#N)CC1.
What is the InChIKey of tert-butyl N-[1-[5-bromo-3-cyano-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate?
The InChIKey is UXVDGVZYUCLGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrFN5O2/c1-23(2,3)32-22(31)29-16-6-8-30(9-7-16)21-17(12-27)20(18(24)13-28-21)14-4-5-15(11-26)19(25)10-14/h4-5,10,13,16H,6-9H2,1-3H3,(H,29,31).
What are the key properties of tert-butyl N-[1-[5-bromo-3-cyano-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[5-bromo-3-cyano-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 500.37 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-bromo-3-cyano-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 165141472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).