5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-methyl-N-(2H-tetrazol-5-ylmethyl)pyrimidin-4-amine

C20H16F2N10O — CID 90445824

IUPAC5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-methyl-N-(2H-tetrazol-5-ylmethyl)pyrimidin-4-amine
SMILESCN(Cc1nn[nH]n1)c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C20H16F2N10O/c1-31(11-18-25-29-30-26-18)20-14(22)9-23-19(24-20)16-8-17(15-6-7-33-28-15)32(27-16)10-12-4-2-3-5-13(12)21/h2-9H,10-11H2,1H3,(H,25,26,29,30)
InChIKeyKWWDQGLWFMRRDT-UHFFFAOYSA-N
MW450.41 g/mol
LogP2.47
Rot. Bonds7

About 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-methyl-N-(2H-tetrazol-5-ylmethyl)pyrimidin-4-amine

5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-methyl-N-(2H-tetrazol-5-ylmethyl)pyrimidin-4-amine (PubChem CID 90445824) has the molecular formula C20H16F2N10O and a molecular weight of 450.41 g/mol. Its IUPAC name is 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-methyl-N-(2H-tetrazol-5-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-methyl-N-(2H-tetrazol-5-ylmethyl)pyrimidin-4-amine
PubChem CID90445824
Molecular FormulaC20H16F2N10O
Molecular Weight450.41 g/mol
Exact Mass450.15
IUPAC Name5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-methyl-N-(2H-tetrazol-5-ylmethyl)pyrimidin-4-amine
SMILESCN(Cc1nn[nH]n1)c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C20H16F2N10O/c1-31(11-18-25-29-30-26-18)20-14(22)9-23-19(24-20)16-8-17(15-6-7-33-28-15)32(27-16)10-12-4-2-3-5-13(12)21/h2-9H,10-11H2,1H3,(H,25,26,29,30)
InChIKeyKWWDQGLWFMRRDT-UHFFFAOYSA-N
XLogP2.47
TPSA127.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-methyl-N-(2H-tetrazol-5-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-methyl-N-(2H-tetrazol-5-ylmethyl)pyrimidin-4-amine (CID 90445824) is 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-methyl-N-(2H-tetrazol-5-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-methyl-N-(2H-tetrazol-5-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-methyl-N-(2H-tetrazol-5-ylmethyl)pyrimidin-4-amine is CN(Cc1nn[nH]n1)c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.
What is the InChIKey of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-methyl-N-(2H-tetrazol-5-ylmethyl)pyrimidin-4-amine?
The InChIKey is KWWDQGLWFMRRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N10O/c1-31(11-18-25-29-30-26-18)20-14(22)9-23-19(24-20)16-8-17(15-6-7-33-28-15)32(27-16)10-12-4-2-3-5-13(12)21/h2-9H,10-11H2,1H3,(H,25,26,29,30).
What are the key properties of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-methyl-N-(2H-tetrazol-5-ylmethyl)pyrimidin-4-amine?
5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-methyl-N-(2H-tetrazol-5-ylmethyl)pyrimidin-4-amine has a molecular weight of 450.41 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-methyl-N-(2H-tetrazol-5-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 90445824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).