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

C22H20F2N10O — CID 90446124

IUPAC5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(1R)-2-methyl-1-(2H-tetrazol-5-yl)propyl]pyrimidin-4-amine
SMILESCC(C)[C@@H](Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)c1nn[nH]n1
InChIInChI=1S/C22H20F2N10O/c1-12(2)19(22-28-32-33-29-22)26-20-15(24)10-25-21(27-20)17-9-18(16-7-8-35-31-16)34(30-17)11-13-5-3-4-6-14(13)23/h3-10,12,19H,11H2,1-2H3,(H,25,26,27)(H,28,29,32,33)/t19-/m1/s1
InChIKeyATTFDCCBTCTIME-LJQANCHMSA-N
MW478.47 g/mol
LogP3.64
Rot. Bonds8

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

5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(1R)-2-methyl-1-(2H-tetrazol-5-yl)propyl]pyrimidin-4-amine (PubChem CID 90446124) has the molecular formula C22H20F2N10O and a molecular weight of 478.47 g/mol. Its IUPAC name is 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(1R)-2-methyl-1-(2H-tetrazol-5-yl)propyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(1R)-2-methyl-1-(2H-tetrazol-5-yl)propyl]pyrimidin-4-amine
PubChem CID90446124
Molecular FormulaC22H20F2N10O
Molecular Weight478.47 g/mol
Exact Mass478.18
IUPAC Name5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(1R)-2-methyl-1-(2H-tetrazol-5-yl)propyl]pyrimidin-4-amine
SMILESCC(C)[C@@H](Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)c1nn[nH]n1
InChIInChI=1S/C22H20F2N10O/c1-12(2)19(22-28-32-33-29-22)26-20-15(24)10-25-21(27-20)17-9-18(16-7-8-35-31-16)34(30-17)11-13-5-3-4-6-14(13)23/h3-10,12,19H,11H2,1-2H3,(H,25,26,27)(H,28,29,32,33)/t19-/m1/s1
InChIKeyATTFDCCBTCTIME-LJQANCHMSA-N
XLogP3.64
TPSA136.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 53.64
H-Bond Donors ≤ 52
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-[(1R)-2-methyl-1-(2H-tetrazol-5-yl)propyl]pyrimidin-4-amine?
The IUPAC name of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(1R)-2-methyl-1-(2H-tetrazol-5-yl)propyl]pyrimidin-4-amine (CID 90446124) is 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(1R)-2-methyl-1-(2H-tetrazol-5-yl)propyl]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-[(1R)-2-methyl-1-(2H-tetrazol-5-yl)propyl]pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(1R)-2-methyl-1-(2H-tetrazol-5-yl)propyl]pyrimidin-4-amine is CC(C)[C@@H](Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)c1nn[nH]n1.
What is the InChIKey of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(1R)-2-methyl-1-(2H-tetrazol-5-yl)propyl]pyrimidin-4-amine?
The InChIKey is ATTFDCCBTCTIME-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20F2N10O/c1-12(2)19(22-28-32-33-29-22)26-20-15(24)10-25-21(27-20)17-9-18(16-7-8-35-31-16)34(30-17)11-13-5-3-4-6-14(13)23/h3-10,12,19H,11H2,1-2H3,(H,25,26,27)(H,28,29,32,33)/t19-/m1/s1.
What are the key properties of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(1R)-2-methyl-1-(2H-tetrazol-5-yl)propyl]pyrimidin-4-amine?
5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(1R)-2-methyl-1-(2H-tetrazol-5-yl)propyl]pyrimidin-4-amine has a molecular weight of 478.47 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 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-[(1R)-2-methyl-1-(2H-tetrazol-5-yl)propyl]pyrimidin-4-amine is sourced from PubChem (CID 90446124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).