1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]tetrazole-5-carboxamide

C20H17FN8O3 — CID 10203373

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]tetrazole-5-carboxamide
SMILESNc1noc2ccc(-n3nnnc3C(=O)Nc3ccc(C(=O)N4CCCC4)cc3F)cc12
InChIInChI=1S/C20H17FN8O3/c21-14-9-11(20(31)28-7-1-2-8-28)3-5-15(14)23-19(30)18-24-26-27-29(18)12-4-6-16-13(10-12)17(22)25-32-16/h3-6,9-10H,1-2,7-8H2,(H2,22,25)(H,23,30)
InChIKeyZBVOLZZIEIPJDF-UHFFFAOYSA-N
MW436.41 g/mol
LogP2.01
Rot. Bonds4

About 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]tetrazole-5-carboxamide

1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]tetrazole-5-carboxamide (PubChem CID 10203373) has the molecular formula C20H17FN8O3 and a molecular weight of 436.41 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]tetrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]tetrazole-5-carboxamide
PubChem CID10203373
Molecular FormulaC20H17FN8O3
Molecular Weight436.41 g/mol
Exact Mass436.14
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]tetrazole-5-carboxamide
SMILESNc1noc2ccc(-n3nnnc3C(=O)Nc3ccc(C(=O)N4CCCC4)cc3F)cc12
InChIInChI=1S/C20H17FN8O3/c21-14-9-11(20(31)28-7-1-2-8-28)3-5-15(14)23-19(30)18-24-26-27-29(18)12-4-6-16-13(10-12)17(22)25-32-16/h3-6,9-10H,1-2,7-8H2,(H2,22,25)(H,23,30)
InChIKeyZBVOLZZIEIPJDF-UHFFFAOYSA-N
XLogP2.01
TPSA145.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]tetrazole-5-carboxamide?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]tetrazole-5-carboxamide (CID 10203373) is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]tetrazole-5-carboxamide.
What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]tetrazole-5-carboxamide?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]tetrazole-5-carboxamide is Nc1noc2ccc(-n3nnnc3C(=O)Nc3ccc(C(=O)N4CCCC4)cc3F)cc12.
What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]tetrazole-5-carboxamide?
The InChIKey is ZBVOLZZIEIPJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN8O3/c21-14-9-11(20(31)28-7-1-2-8-28)3-5-15(14)23-19(30)18-24-26-27-29(18)12-4-6-16-13(10-12)17(22)25-32-16/h3-6,9-10H,1-2,7-8H2,(H2,22,25)(H,23,30).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]tetrazole-5-carboxamide?
1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]tetrazole-5-carboxamide has a molecular weight of 436.41 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]tetrazole-5-carboxamide is sourced from PubChem (CID 10203373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).