N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

C19H16FN5OS — CID 71720622

IUPACN-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESN#Cc1ccc(C(=O)Nc2ccc(F)c(C34CC3CCSC(N)=N4)c2)nc1
InChIInChI=1S/C19H16FN5OS/c20-15-3-2-13(24-17(26)16-4-1-11(9-21)10-23-16)7-14(15)19-8-12(19)5-6-27-18(22)25-19/h1-4,7,10,12H,5-6,8H2,(H2,22,25)(H,24,26)
InChIKeyWTFJZOZDEFATIG-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.01
Rot. Bonds3

About N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (PubChem CID 71720622) has the molecular formula C19H16FN5OS and a molecular weight of 381.44 g/mol. Its IUPAC name is N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
PubChem CID71720622
Molecular FormulaC19H16FN5OS
Molecular Weight381.44 g/mol
Exact Mass381.11
IUPAC NameN-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESN#Cc1ccc(C(=O)Nc2ccc(F)c(C34CC3CCSC(N)=N4)c2)nc1
InChIInChI=1S/C19H16FN5OS/c20-15-3-2-13(24-17(26)16-4-1-11(9-21)10-23-16)7-14(15)19-8-12(19)5-6-27-18(22)25-19/h1-4,7,10,12H,5-6,8H2,(H2,22,25)(H,24,26)
InChIKeyWTFJZOZDEFATIG-UHFFFAOYSA-N
XLogP3.01
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The IUPAC name of N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (CID 71720622) is N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.
What is the SMILES notation for N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The canonical SMILES for N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is N#Cc1ccc(C(=O)Nc2ccc(F)c(C34CC3CCSC(N)=N4)c2)nc1.
What is the InChIKey of N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The InChIKey is WTFJZOZDEFATIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5OS/c20-15-3-2-13(24-17(26)16-4-1-11(9-21)10-23-16)7-14(15)19-8-12(19)5-6-27-18(22)25-19/h1-4,7,10,12H,5-6,8H2,(H2,22,25)(H,24,26).
What are the key properties of N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide has a molecular weight of 381.44 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 71720622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).