tert-butyl N-[1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3-fluorocyclobutyl]carbamate

C26H28FN3O2 — CID 134222652

IUPACtert-butyl N-[1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3-fluorocyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3ncc(N)cc3-c3ccccc3)cc2)CC(F)C1
InChIInChI=1S/C26H28FN3O2/c1-25(2,3)32-24(31)30-26(14-20(27)15-26)19-11-9-18(10-12-19)23-22(13-21(28)16-29-23)17-7-5-4-6-8-17/h4-13,16,20H,14-15,28H2,1-3H3,(H,30,31)
InChIKeyKDABRRXECFJMJN-UHFFFAOYSA-N
MW433.53 g/mol
LogP5.85
Rot. Bonds4

About tert-butyl N-[1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3-fluorocyclobutyl]carbamate

tert-butyl N-[1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3-fluorocyclobutyl]carbamate (PubChem CID 134222652) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3-fluorocyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3-fluorocyclobutyl]carbamate
PubChem CID134222652
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC Nametert-butyl N-[1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3-fluorocyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3ncc(N)cc3-c3ccccc3)cc2)CC(F)C1
InChIInChI=1S/C26H28FN3O2/c1-25(2,3)32-24(31)30-26(14-20(27)15-26)19-11-9-18(10-12-19)23-22(13-21(28)16-29-23)17-7-5-4-6-8-17/h4-13,16,20H,14-15,28H2,1-3H3,(H,30,31)
InChIKeyKDABRRXECFJMJN-UHFFFAOYSA-N
XLogP5.85
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3-fluorocyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3-fluorocyclobutyl]carbamate (CID 134222652) is tert-butyl N-[1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3-fluorocyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3-fluorocyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3-fluorocyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-c3ncc(N)cc3-c3ccccc3)cc2)CC(F)C1.
What is the InChIKey of tert-butyl N-[1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3-fluorocyclobutyl]carbamate?
The InChIKey is KDABRRXECFJMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2/c1-25(2,3)32-24(31)30-26(14-20(27)15-26)19-11-9-18(10-12-19)23-22(13-21(28)16-29-23)17-7-5-4-6-8-17/h4-13,16,20H,14-15,28H2,1-3H3,(H,30,31).
What are the key properties of tert-butyl N-[1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3-fluorocyclobutyl]carbamate?
tert-butyl N-[1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3-fluorocyclobutyl]carbamate has a molecular weight of 433.53 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3-fluorocyclobutyl]carbamate is sourced from PubChem (CID 134222652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).