(1R)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one

C27H25F2N7O3 — CID 122617121

IUPAC(1R)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
SMILESO=C1NC[C@@H]2CN(c3ncc(-c4ccc5c(=O)n6n(c5c4)[C@@H](c4ccccc4OC(F)F)CC6)cn3)CCN12
InChIInChI=1S/C27H25F2N7O3/c28-25(29)39-23-4-2-1-3-19(23)21-7-8-35-24(37)20-6-5-16(11-22(20)36(21)35)17-12-30-26(31-13-17)33-9-10-34-18(15-33)14-32-27(34)38/h1-6,11-13,18,21,25H,7-10,14-15H2,(H,32,38)/t18-,21-/m1/s1
InChIKeyRKXVSSQFIVLLMR-WIYYLYMNSA-N
MW533.54 g/mol
LogP3.07
Rot. Bonds5

About (1R)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one

(1R)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (PubChem CID 122617121) has the molecular formula C27H25F2N7O3 and a molecular weight of 533.54 g/mol. Its IUPAC name is (1R)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-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-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
PubChem CID122617121
Molecular FormulaC27H25F2N7O3
Molecular Weight533.54 g/mol
Exact Mass533.20
IUPAC Name(1R)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
SMILESO=C1NC[C@@H]2CN(c3ncc(-c4ccc5c(=O)n6n(c5c4)[C@@H](c4ccccc4OC(F)F)CC6)cn3)CCN12
InChIInChI=1S/C27H25F2N7O3/c28-25(29)39-23-4-2-1-3-19(23)21-7-8-35-24(37)20-6-5-16(11-22(20)36(21)35)17-12-30-26(31-13-17)33-9-10-34-18(15-33)14-32-27(34)38/h1-6,11-13,18,21,25H,7-10,14-15H2,(H,32,38)/t18-,21-/m1/s1
InChIKeyRKXVSSQFIVLLMR-WIYYLYMNSA-N
XLogP3.07
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-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-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-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-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (CID 122617121) is (1R)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-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-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-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-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one is O=C1NC[C@@H]2CN(c3ncc(-c4ccc5c(=O)n6n(c5c4)[C@@H](c4ccccc4OC(F)F)CC6)cn3)CCN12.
What is the InChIKey of (1R)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The InChIKey is RKXVSSQFIVLLMR-WIYYLYMNSA-N. The full InChI is InChI=1S/C27H25F2N7O3/c28-25(29)39-23-4-2-1-3-19(23)21-7-8-35-24(37)20-6-5-16(11-22(20)36(21)35)17-12-30-26(31-13-17)33-9-10-34-18(15-33)14-32-27(34)38/h1-6,11-13,18,21,25H,7-10,14-15H2,(H,32,38)/t18-,21-/m1/s1.
What are the key properties of (1R)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
(1R)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one has a molecular weight of 533.54 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one is sourced from PubChem (CID 122617121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).