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

C29H30FN7O3 — CID 134212660

IUPAC(1R)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoroethoxy)-5-methylphenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
SMILESCc1ccc(OC(C)F)c([C@H]2CCn3c(=O)c4ccc(-c5cnc(N6CCN7C(=O)NC[C@H]7C6)nc5)cc4n32)c1
InChIInChI=1S/C29H30FN7O3/c1-17-3-6-26(40-18(2)30)23(11-17)24-7-8-36-27(38)22-5-4-19(12-25(22)37(24)36)20-13-31-28(32-14-20)34-9-10-35-21(16-34)15-33-29(35)39/h3-6,11-14,18,21,24H,7-10,15-16H2,1-2H3,(H,33,39)/t18?,21-,24+/m0/s1
InChIKeyZKOIWZQGYNOHFN-CUCYTBIASA-N
MW543.60 g/mol
LogP3.47
Rot. Bonds5

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

(1R)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoroethoxy)-5-methylphenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (PubChem CID 134212660) has the molecular formula C29H30FN7O3 and a molecular weight of 543.60 g/mol. Its IUPAC name is (1R)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoroethoxy)-5-methylphenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one.

Molecular Properties

Compound Name(1R)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoroethoxy)-5-methylphenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
PubChem CID134212660
Molecular FormulaC29H30FN7O3
Molecular Weight543.60 g/mol
Exact Mass543.24
IUPAC Name(1R)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoroethoxy)-5-methylphenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
SMILESCc1ccc(OC(C)F)c([C@H]2CCn3c(=O)c4ccc(-c5cnc(N6CCN7C(=O)NC[C@H]7C6)nc5)cc4n32)c1
InChIInChI=1S/C29H30FN7O3/c1-17-3-6-26(40-18(2)30)23(11-17)24-7-8-36-27(38)22-5-4-19(12-25(22)37(24)36)20-13-31-28(32-14-20)34-9-10-35-21(16-34)15-33-29(35)39/h3-6,11-14,18,21,24H,7-10,15-16H2,1-2H3,(H,33,39)/t18?,21-,24+/m0/s1
InChIKeyZKOIWZQGYNOHFN-CUCYTBIASA-N
XLogP3.47
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoroethoxy)-5-methylphenyl]-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-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoroethoxy)-5-methylphenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The IUPAC name of (1R)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoroethoxy)-5-methylphenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (CID 134212660) is (1R)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoroethoxy)-5-methylphenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one.
What is the SMILES notation for (1R)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoroethoxy)-5-methylphenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The canonical SMILES for (1R)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoroethoxy)-5-methylphenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one is Cc1ccc(OC(C)F)c([C@H]2CCn3c(=O)c4ccc(-c5cnc(N6CCN7C(=O)NC[C@H]7C6)nc5)cc4n32)c1.
What is the InChIKey of (1R)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoroethoxy)-5-methylphenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The InChIKey is ZKOIWZQGYNOHFN-CUCYTBIASA-N. The full InChI is InChI=1S/C29H30FN7O3/c1-17-3-6-26(40-18(2)30)23(11-17)24-7-8-36-27(38)22-5-4-19(12-25(22)37(24)36)20-13-31-28(32-14-20)34-9-10-35-21(16-34)15-33-29(35)39/h3-6,11-14,18,21,24H,7-10,15-16H2,1-2H3,(H,33,39)/t18?,21-,24+/m0/s1.
What are the key properties of (1R)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoroethoxy)-5-methylphenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
(1R)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoroethoxy)-5-methylphenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one has a molecular weight of 543.60 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoroethoxy)-5-methylphenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one is sourced from PubChem (CID 134212660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).