6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one

C28H29BrF2N6O3 — CID 122620608

IUPAC6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one
SMILESCC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5cc(CBr)ccc5OC(F)F)c4c3)cn2)C[C@H]1C
InChIInChI=1S/C28H29BrF2N6O3/c1-17-15-35(8-9-36(17)18(2)38)28-32-13-22(14-33-28)20-5-6-23-24(11-20)37(34(3)26(23)39)16-21-10-19(12-29)4-7-25(21)40-27(30)31/h4-7,10-11,13-14,17,27H,8-9,12,15-16H2,1-3H3/t17-/m1/s1
InChIKeyWIIADOOJNNVYDH-QGZVFWFLSA-N
MW615.48 g/mol
LogP4.40
Rot. Bonds7

About 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one

6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one (PubChem CID 122620608) has the molecular formula C28H29BrF2N6O3 and a molecular weight of 615.48 g/mol. Its IUPAC name is 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one.

Molecular Properties

Compound Name6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one
PubChem CID122620608
Molecular FormulaC28H29BrF2N6O3
Molecular Weight615.48 g/mol
Exact Mass614.15
IUPAC Name6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one
SMILESCC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5cc(CBr)ccc5OC(F)F)c4c3)cn2)C[C@H]1C
InChIInChI=1S/C28H29BrF2N6O3/c1-17-15-35(8-9-36(17)18(2)38)28-32-13-22(14-33-28)20-5-6-23-24(11-20)37(34(3)26(23)39)16-21-10-19(12-29)4-7-25(21)40-27(30)31/h4-7,10-11,13-14,17,27H,8-9,12,15-16H2,1-3H3/t17-/m1/s1
InChIKeyWIIADOOJNNVYDH-QGZVFWFLSA-N
XLogP4.40
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.48
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one?
The IUPAC name of 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one (CID 122620608) is 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one.
What is the SMILES notation for 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one?
The canonical SMILES for 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one is CC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5cc(CBr)ccc5OC(F)F)c4c3)cn2)C[C@H]1C.
What is the InChIKey of 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one?
The InChIKey is WIIADOOJNNVYDH-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H29BrF2N6O3/c1-17-15-35(8-9-36(17)18(2)38)28-32-13-22(14-33-28)20-5-6-23-24(11-20)37(34(3)26(23)39)16-21-10-19(12-29)4-7-25(21)40-27(30)31/h4-7,10-11,13-14,17,27H,8-9,12,15-16H2,1-3H3/t17-/m1/s1.
What are the key properties of 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one?
6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one has a molecular weight of 615.48 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one is sourced from PubChem (CID 122620608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).