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

C28H28F2N6O4 — CID 122617074

IUPAC(1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
SMILESC[C@@H]1CN(c2ncc(-c3ccc4c(=O)n5n(c4c3)[C@@H](c3ccccc3OC(F)F)CC5)cn2)CCN1C(=O)CO
InChIInChI=1S/C28H28F2N6O4/c1-17-15-33(10-11-34(17)25(38)16-37)28-31-13-19(14-32-28)18-6-7-21-23(12-18)36-22(8-9-35(36)26(21)39)20-4-2-3-5-24(20)40-27(29)30/h2-7,12-14,17,22,27,37H,8-11,15-16H2,1H3/t17-,22-/m1/s1
InChIKeyYARMWMULZZBCIQ-VGOFRKELSA-N
MW550.57 g/mol
LogP2.88
Rot. Bonds6

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

(1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (PubChem CID 122617074) has the molecular formula C28H28F2N6O4 and a molecular weight of 550.57 g/mol. Its IUPAC name is (1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one.

Molecular Properties

Compound Name(1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
PubChem CID122617074
Molecular FormulaC28H28F2N6O4
Molecular Weight550.57 g/mol
Exact Mass550.21
IUPAC Name(1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
SMILESC[C@@H]1CN(c2ncc(-c3ccc4c(=O)n5n(c4c3)[C@@H](c3ccccc3OC(F)F)CC5)cn2)CCN1C(=O)CO
InChIInChI=1S/C28H28F2N6O4/c1-17-15-33(10-11-34(17)25(38)16-37)28-31-13-19(14-32-28)18-6-7-21-23(12-18)36-22(8-9-35(36)26(21)39)20-4-2-3-5-24(20)40-27(29)30/h2-7,12-14,17,22,27,37H,8-11,15-16H2,1H3/t17-,22-/m1/s1
InChIKeyYARMWMULZZBCIQ-VGOFRKELSA-N
XLogP2.88
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.57
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The IUPAC name of (1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (CID 122617074) is (1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one.
What is the SMILES notation for (1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The canonical SMILES for (1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one is C[C@@H]1CN(c2ncc(-c3ccc4c(=O)n5n(c4c3)[C@@H](c3ccccc3OC(F)F)CC5)cn2)CCN1C(=O)CO.
What is the InChIKey of (1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The InChIKey is YARMWMULZZBCIQ-VGOFRKELSA-N. The full InChI is InChI=1S/C28H28F2N6O4/c1-17-15-33(10-11-34(17)25(38)16-37)28-31-13-19(14-32-28)18-6-7-21-23(12-18)36-22(8-9-35(36)26(21)39)20-4-2-3-5-24(20)40-27(29)30/h2-7,12-14,17,22,27,37H,8-11,15-16H2,1H3/t17-,22-/m1/s1.
What are the key properties of (1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
(1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one has a molecular weight of 550.57 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one is sourced from PubChem (CID 122617074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).