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

C24H25BrFN5O2 — CID 170357576

IUPACtert-butyl N-[1-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-(cyanomethyl)-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ncc(Br)c(-c3ccc(C#N)c(F)c3)c2CC#N)CC1
InChIInChI=1S/C24H25BrFN5O2/c1-24(2,3)33-23(32)30-17-7-10-31(11-8-17)22-18(6-9-27)21(19(25)14-29-22)15-4-5-16(13-28)20(26)12-15/h4-5,12,14,17H,6-8,10-11H2,1-3H3,(H,30,32)
InChIKeyLAYHBMHIWRIGDN-UHFFFAOYSA-N
MW514.40 g/mol
LogP5.08
Rot. Bonds4

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

tert-butyl N-[1-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-(cyanomethyl)-2-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 170357576) has the molecular formula C24H25BrFN5O2 and a molecular weight of 514.40 g/mol. Its IUPAC name is tert-butyl N-[1-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-(cyanomethyl)-2-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-(cyanomethyl)-2-pyridinyl]piperidin-4-yl]carbamate
PubChem CID170357576
Molecular FormulaC24H25BrFN5O2
Molecular Weight514.40 g/mol
Exact Mass513.12
IUPAC Nametert-butyl N-[1-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-(cyanomethyl)-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ncc(Br)c(-c3ccc(C#N)c(F)c3)c2CC#N)CC1
InChIInChI=1S/C24H25BrFN5O2/c1-24(2,3)33-23(32)30-17-7-10-31(11-8-17)22-18(6-9-27)21(19(25)14-29-22)15-4-5-16(13-28)20(26)12-15/h4-5,12,14,17H,6-8,10-11H2,1-3H3,(H,30,32)
InChIKeyLAYHBMHIWRIGDN-UHFFFAOYSA-N
XLogP5.08
TPSA102.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.40
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-(cyanomethyl)-2-pyridinyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-(cyanomethyl)-2-pyridinyl]piperidin-4-yl]carbamate (CID 170357576) is tert-butyl N-[1-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-(cyanomethyl)-2-pyridinyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-(cyanomethyl)-2-pyridinyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-(cyanomethyl)-2-pyridinyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ncc(Br)c(-c3ccc(C#N)c(F)c3)c2CC#N)CC1.
What is the InChIKey of tert-butyl N-[1-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-(cyanomethyl)-2-pyridinyl]piperidin-4-yl]carbamate?
The InChIKey is LAYHBMHIWRIGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrFN5O2/c1-24(2,3)33-23(32)30-17-7-10-31(11-8-17)22-18(6-9-27)21(19(25)14-29-22)15-4-5-16(13-28)20(26)12-15/h4-5,12,14,17H,6-8,10-11H2,1-3H3,(H,30,32).
What are the key properties of tert-butyl N-[1-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-(cyanomethyl)-2-pyridinyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-(cyanomethyl)-2-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 514.40 g/mol, XLogP of 5.08, 4 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-4-(4-cyano-3-fluorophenyl)-3-(cyanomethyl)-2-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 170357576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).