tert-butyl N-[1-acetyl-4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]piperidin-3-yl]carbamate

C18H23ClFN5O3 — CID 131732941

IUPACtert-butyl N-[1-acetyl-4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]piperidin-3-yl]carbamate
SMILESCC(=O)N1CCC(Nc2nc(Cl)c(C#N)cc2F)C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H23ClFN5O3/c1-10(26)25-6-5-13(14(9-25)23-17(27)28-18(2,3)4)22-16-12(20)7-11(8-21)15(19)24-16/h7,13-14H,5-6,9H2,1-4H3,(H,22,24)(H,23,27)
InChIKeyCSWUHUCTYJDUMG-UHFFFAOYSA-N
MW411.87 g/mol
LogP2.67
Rot. Bonds3

About tert-butyl N-[1-acetyl-4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]piperidin-3-yl]carbamate

tert-butyl N-[1-acetyl-4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]piperidin-3-yl]carbamate (PubChem CID 131732941) has the molecular formula C18H23ClFN5O3 and a molecular weight of 411.87 g/mol. Its IUPAC name is tert-butyl N-[1-acetyl-4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-acetyl-4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]piperidin-3-yl]carbamate
PubChem CID131732941
Molecular FormulaC18H23ClFN5O3
Molecular Weight411.87 g/mol
Exact Mass411.15
IUPAC Nametert-butyl N-[1-acetyl-4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]piperidin-3-yl]carbamate
SMILESCC(=O)N1CCC(Nc2nc(Cl)c(C#N)cc2F)C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H23ClFN5O3/c1-10(26)25-6-5-13(14(9-25)23-17(27)28-18(2,3)4)22-16-12(20)7-11(8-21)15(19)24-16/h7,13-14H,5-6,9H2,1-4H3,(H,22,24)(H,23,27)
InChIKeyCSWUHUCTYJDUMG-UHFFFAOYSA-N
XLogP2.67
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-acetyl-4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-acetyl-4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]piperidin-3-yl]carbamate (CID 131732941) is tert-butyl N-[1-acetyl-4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-acetyl-4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-acetyl-4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]piperidin-3-yl]carbamate is CC(=O)N1CCC(Nc2nc(Cl)c(C#N)cc2F)C(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-acetyl-4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]piperidin-3-yl]carbamate?
The InChIKey is CSWUHUCTYJDUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN5O3/c1-10(26)25-6-5-13(14(9-25)23-17(27)28-18(2,3)4)22-16-12(20)7-11(8-21)15(19)24-16/h7,13-14H,5-6,9H2,1-4H3,(H,22,24)(H,23,27).
What are the key properties of tert-butyl N-[1-acetyl-4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]piperidin-3-yl]carbamate?
tert-butyl N-[1-acetyl-4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]piperidin-3-yl]carbamate has a molecular weight of 411.87 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-acetyl-4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]piperidin-3-yl]carbamate is sourced from PubChem (CID 131732941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).