(1R)-8-[2-[(2R)-4-acetyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one

C28H28F2N6O3 — CID 122617279

IUPAC(1R)-8-[2-[(2R)-4-acetyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
SMILESCC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n5n(c4c3)[C@@H](c3ccccc3OC(F)F)CC5)cn2)[C@H](C)C1
InChIInChI=1S/C28H28F2N6O3/c1-17-16-33(18(2)37)11-12-34(17)28-31-14-20(15-32-28)19-7-8-22-24(13-19)36-23(9-10-35(36)26(22)38)21-5-3-4-6-25(21)39-27(29)30/h3-8,13-15,17,23,27H,9-12,16H2,1-2H3/t17-,23-/m1/s1
InChIKeyINXFPTPCEUOBIM-UZUQRXQVSA-N
MW534.57 g/mol
LogP3.91
Rot. Bonds5

About (1R)-8-[2-[(2R)-4-acetyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one

(1R)-8-[2-[(2R)-4-acetyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (PubChem CID 122617279) has the molecular formula C28H28F2N6O3 and a molecular weight of 534.57 g/mol. Its IUPAC name is (1R)-8-[2-[(2R)-4-acetyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one.

Molecular Properties

Compound Name(1R)-8-[2-[(2R)-4-acetyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
PubChem CID122617279
Molecular FormulaC28H28F2N6O3
Molecular Weight534.57 g/mol
Exact Mass534.22
IUPAC Name(1R)-8-[2-[(2R)-4-acetyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
SMILESCC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n5n(c4c3)[C@@H](c3ccccc3OC(F)F)CC5)cn2)[C@H](C)C1
InChIInChI=1S/C28H28F2N6O3/c1-17-16-33(18(2)37)11-12-34(17)28-31-14-20(15-32-28)19-7-8-22-24(13-19)36-23(9-10-35(36)26(22)38)21-5-3-4-6-25(21)39-27(29)30/h3-8,13-15,17,23,27H,9-12,16H2,1-2H3/t17-,23-/m1/s1
InChIKeyINXFPTPCEUOBIM-UZUQRXQVSA-N
XLogP3.91
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1R)-8-[2-[(2R)-4-acetyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-8-[2-[(2R)-4-acetyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The IUPAC name of (1R)-8-[2-[(2R)-4-acetyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (CID 122617279) is (1R)-8-[2-[(2R)-4-acetyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one.
What is the SMILES notation for (1R)-8-[2-[(2R)-4-acetyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The canonical SMILES for (1R)-8-[2-[(2R)-4-acetyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one is CC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n5n(c4c3)[C@@H](c3ccccc3OC(F)F)CC5)cn2)[C@H](C)C1.
What is the InChIKey of (1R)-8-[2-[(2R)-4-acetyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The InChIKey is INXFPTPCEUOBIM-UZUQRXQVSA-N. The full InChI is InChI=1S/C28H28F2N6O3/c1-17-16-33(18(2)37)11-12-34(17)28-31-14-20(15-32-28)19-7-8-22-24(13-19)36-23(9-10-35(36)26(22)38)21-5-3-4-6-25(21)39-27(29)30/h3-8,13-15,17,23,27H,9-12,16H2,1-2H3/t17-,23-/m1/s1.
What are the key properties of (1R)-8-[2-[(2R)-4-acetyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
(1R)-8-[2-[(2R)-4-acetyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one has a molecular weight of 534.57 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-8-[2-[(2R)-4-acetyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one is sourced from PubChem (CID 122617279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).