5,7-difluoro-2-methyl-6-[2-[(3R)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one

C23H28F2N6O3 — CID 122620360

IUPAC5,7-difluoro-2-methyl-6-[2-[(3R)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one
SMILESC[C@@H]1CN(c2ncc(-c3c(F)cc4c(=O)n(C)[nH]c4c3F)cn2)CCN1C(=O)COC(C)(C)C
InChIInChI=1S/C23H28F2N6O3/c1-13-11-30(6-7-31(13)17(32)12-34-23(2,3)4)22-26-9-14(10-27-22)18-16(24)8-15-20(19(18)25)28-29(5)21(15)33/h8-10,13,28H,6-7,11-12H2,1-5H3/t13-/m1/s1
InChIKeyPHIMUSLQVRFNBZ-CYBMUJFWSA-N
MW474.51 g/mol
LogP2.45
Rot. Bonds4

About 5,7-difluoro-2-methyl-6-[2-[(3R)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one

5,7-difluoro-2-methyl-6-[2-[(3R)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one (PubChem CID 122620360) has the molecular formula C23H28F2N6O3 and a molecular weight of 474.51 g/mol. Its IUPAC name is 5,7-difluoro-2-methyl-6-[2-[(3R)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one.

Molecular Properties

Compound Name5,7-difluoro-2-methyl-6-[2-[(3R)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one
PubChem CID122620360
Molecular FormulaC23H28F2N6O3
Molecular Weight474.51 g/mol
Exact Mass474.22
IUPAC Name5,7-difluoro-2-methyl-6-[2-[(3R)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one
SMILESC[C@@H]1CN(c2ncc(-c3c(F)cc4c(=O)n(C)[nH]c4c3F)cn2)CCN1C(=O)COC(C)(C)C
InChIInChI=1S/C23H28F2N6O3/c1-13-11-30(6-7-31(13)17(32)12-34-23(2,3)4)22-26-9-14(10-27-22)18-16(24)8-15-20(19(18)25)28-29(5)21(15)33/h8-10,13,28H,6-7,11-12H2,1-5H3/t13-/m1/s1
InChIKeyPHIMUSLQVRFNBZ-CYBMUJFWSA-N
XLogP2.45
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-2-methyl-6-[2-[(3R)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one?
The IUPAC name of 5,7-difluoro-2-methyl-6-[2-[(3R)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one (CID 122620360) is 5,7-difluoro-2-methyl-6-[2-[(3R)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one.
What is the SMILES notation for 5,7-difluoro-2-methyl-6-[2-[(3R)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one?
The canonical SMILES for 5,7-difluoro-2-methyl-6-[2-[(3R)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one is C[C@@H]1CN(c2ncc(-c3c(F)cc4c(=O)n(C)[nH]c4c3F)cn2)CCN1C(=O)COC(C)(C)C.
What is the InChIKey of 5,7-difluoro-2-methyl-6-[2-[(3R)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one?
The InChIKey is PHIMUSLQVRFNBZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H28F2N6O3/c1-13-11-30(6-7-31(13)17(32)12-34-23(2,3)4)22-26-9-14(10-27-22)18-16(24)8-15-20(19(18)25)28-29(5)21(15)33/h8-10,13,28H,6-7,11-12H2,1-5H3/t13-/m1/s1.
What are the key properties of 5,7-difluoro-2-methyl-6-[2-[(3R)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one?
5,7-difluoro-2-methyl-6-[2-[(3R)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one has a molecular weight of 474.51 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-2-methyl-6-[2-[(3R)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one is sourced from PubChem (CID 122620360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).