[1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3,3-difluorocyclobutyl]carbamic acid

C22H19F2N3O2 — CID 121438904

IUPAC[1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3,3-difluorocyclobutyl]carbamic acid
SMILESNc1cnc(-c2ccc(C3(NC(=O)O)CC(F)(F)C3)cc2)c(-c2ccccc2)c1
InChIInChI=1S/C22H19F2N3O2/c23-22(24)12-21(13-22,27-20(28)29)16-8-6-15(7-9-16)19-18(10-17(25)11-26-19)14-4-2-1-3-5-14/h1-11,27H,12-13,25H2,(H,28,29)
InChIKeyTZCJFYQLRMCQOB-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.89
Rot. Bonds4

About [1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3,3-difluorocyclobutyl]carbamic acid

[1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3,3-difluorocyclobutyl]carbamic acid (PubChem CID 121438904) has the molecular formula C22H19F2N3O2 and a molecular weight of 395.41 g/mol. Its IUPAC name is [1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3,3-difluorocyclobutyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3,3-difluorocyclobutyl]carbamic acid
PubChem CID121438904
Molecular FormulaC22H19F2N3O2
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name[1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3,3-difluorocyclobutyl]carbamic acid
SMILESNc1cnc(-c2ccc(C3(NC(=O)O)CC(F)(F)C3)cc2)c(-c2ccccc2)c1
InChIInChI=1S/C22H19F2N3O2/c23-22(24)12-21(13-22,27-20(28)29)16-8-6-15(7-9-16)19-18(10-17(25)11-26-19)14-4-2-1-3-5-14/h1-11,27H,12-13,25H2,(H,28,29)
InChIKeyTZCJFYQLRMCQOB-UHFFFAOYSA-N
XLogP4.89
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3,3-difluorocyclobutyl]carbamic acid?
The IUPAC name of [1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3,3-difluorocyclobutyl]carbamic acid (CID 121438904) is [1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3,3-difluorocyclobutyl]carbamic acid.
What is the SMILES notation for [1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3,3-difluorocyclobutyl]carbamic acid?
The canonical SMILES for [1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3,3-difluorocyclobutyl]carbamic acid is Nc1cnc(-c2ccc(C3(NC(=O)O)CC(F)(F)C3)cc2)c(-c2ccccc2)c1.
What is the InChIKey of [1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3,3-difluorocyclobutyl]carbamic acid?
The InChIKey is TZCJFYQLRMCQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O2/c23-22(24)12-21(13-22,27-20(28)29)16-8-6-15(7-9-16)19-18(10-17(25)11-26-19)14-4-2-1-3-5-14/h1-11,27H,12-13,25H2,(H,28,29).
What are the key properties of [1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3,3-difluorocyclobutyl]carbamic acid?
[1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3,3-difluorocyclobutyl]carbamic acid has a molecular weight of 395.41 g/mol, XLogP of 4.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3,3-difluorocyclobutyl]carbamic acid is sourced from PubChem (CID 121438904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).