[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone

C28H28N6O3 — CID 155059397

IUPAC[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone
SMILESCn1cc(-c2ccc3c(-c4cc(-c5ccc(C(=O)N6CCC[C@@H]6C(C)(C)O)cc5)no4)n[nH]c3c2)cn1
InChIInChI=1S/C28H28N6O3/c1-28(2,36)25-5-4-12-34(25)27(35)18-8-6-17(7-9-18)22-14-24(37-32-22)26-21-11-10-19(13-23(21)30-31-26)20-15-29-33(3)16-20/h6-11,13-16,25,36H,4-5,12H2,1-3H3,(H,30,31)/t25-/m1/s1
InChIKeyAILFUQXDHLVIRY-RUZDIDTESA-N
MW496.57 g/mol
LogP4.66
Rot. Bonds5

About [(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone

[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone (PubChem CID 155059397) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is [(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone.

Molecular Properties

Compound Name[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone
PubChem CID155059397
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Name[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone
SMILESCn1cc(-c2ccc3c(-c4cc(-c5ccc(C(=O)N6CCC[C@@H]6C(C)(C)O)cc5)no4)n[nH]c3c2)cn1
InChIInChI=1S/C28H28N6O3/c1-28(2,36)25-5-4-12-34(25)27(35)18-8-6-17(7-9-18)22-14-24(37-32-22)26-21-11-10-19(13-23(21)30-31-26)20-15-29-33(3)16-20/h6-11,13-16,25,36H,4-5,12H2,1-3H3,(H,30,31)/t25-/m1/s1
InChIKeyAILFUQXDHLVIRY-RUZDIDTESA-N
XLogP4.66
TPSA113.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone?
The IUPAC name of [(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone (CID 155059397) is [(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone.
What is the SMILES notation for [(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone?
The canonical SMILES for [(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone is Cn1cc(-c2ccc3c(-c4cc(-c5ccc(C(=O)N6CCC[C@@H]6C(C)(C)O)cc5)no4)n[nH]c3c2)cn1.
What is the InChIKey of [(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone?
The InChIKey is AILFUQXDHLVIRY-RUZDIDTESA-N. The full InChI is InChI=1S/C28H28N6O3/c1-28(2,36)25-5-4-12-34(25)27(35)18-8-6-17(7-9-18)22-14-24(37-32-22)26-21-11-10-19(13-23(21)30-31-26)20-15-29-33(3)16-20/h6-11,13-16,25,36H,4-5,12H2,1-3H3,(H,30,31)/t25-/m1/s1.
What are the key properties of [(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone?
[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone has a molecular weight of 496.57 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone is sourced from PubChem (CID 155059397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).