tert-butyl N-[5-chloro-6-[[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate

C24H20ClFN4O3 — CID 171717213

IUPACtert-butyl N-[5-chloro-6-[[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)c(C(=O)Nc2ncc(C#Cc3ccccc3)cc2F)n1
InChIInChI=1S/C24H20ClFN4O3/c1-24(2,3)33-23(32)29-19-12-11-17(25)20(28-19)22(31)30-21-18(26)13-16(14-27-21)10-9-15-7-5-4-6-8-15/h4-8,11-14H,1-3H3,(H,27,30,31)(H,28,29,32)
InChIKeyHBXDDJWAZULZGW-UHFFFAOYSA-N
MW466.90 g/mol
LogP5.27
Rot. Bonds3

About tert-butyl N-[5-chloro-6-[[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate

tert-butyl N-[5-chloro-6-[[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate (PubChem CID 171717213) has the molecular formula C24H20ClFN4O3 and a molecular weight of 466.90 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-6-[[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-6-[[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate
PubChem CID171717213
Molecular FormulaC24H20ClFN4O3
Molecular Weight466.90 g/mol
Exact Mass466.12
IUPAC Nametert-butyl N-[5-chloro-6-[[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)c(C(=O)Nc2ncc(C#Cc3ccccc3)cc2F)n1
InChIInChI=1S/C24H20ClFN4O3/c1-24(2,3)33-23(32)29-19-12-11-17(25)20(28-19)22(31)30-21-18(26)13-16(14-27-21)10-9-15-7-5-4-6-8-15/h4-8,11-14H,1-3H3,(H,27,30,31)(H,28,29,32)
InChIKeyHBXDDJWAZULZGW-UHFFFAOYSA-N
XLogP5.27
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.90
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-6-[[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-chloro-6-[[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate (CID 171717213) is tert-butyl N-[5-chloro-6-[[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-6-[[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-chloro-6-[[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Cl)c(C(=O)Nc2ncc(C#Cc3ccccc3)cc2F)n1.
What is the InChIKey of tert-butyl N-[5-chloro-6-[[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate?
The InChIKey is HBXDDJWAZULZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O3/c1-24(2,3)33-23(32)29-19-12-11-17(25)20(28-19)22(31)30-21-18(26)13-16(14-27-21)10-9-15-7-5-4-6-8-15/h4-8,11-14H,1-3H3,(H,27,30,31)(H,28,29,32).
What are the key properties of tert-butyl N-[5-chloro-6-[[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate?
tert-butyl N-[5-chloro-6-[[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate has a molecular weight of 466.90 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-6-[[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 171717213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).