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

C28H28FN7O3 — CID 134212641

IUPAC(1S)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoroethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
SMILESCC(F)Oc1ccccc1[C@@H]1CCn2c(=O)c3ccc(-c4cnc(N5CCN6C(=O)NC[C@@H]6C5)nc4)cc3n21
InChIInChI=1S/C28H28FN7O3/c1-17(29)39-25-5-3-2-4-21(25)23-8-9-35-26(37)22-7-6-18(12-24(22)36(23)35)19-13-30-27(31-14-19)33-10-11-34-20(16-33)15-32-28(34)38/h2-7,12-14,17,20,23H,8-11,15-16H2,1H3,(H,32,38)/t17?,20-,23+/m1/s1
InChIKeyOOQIARNZMFUCAP-KLXHUVPASA-N
MW529.58 g/mol
LogP3.16
Rot. Bonds5

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

(1S)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoroethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (PubChem CID 134212641) has the molecular formula C28H28FN7O3 and a molecular weight of 529.58 g/mol. Its IUPAC name is (1S)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoroethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one.

Molecular Properties

Compound Name(1S)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoroethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
PubChem CID134212641
Molecular FormulaC28H28FN7O3
Molecular Weight529.58 g/mol
Exact Mass529.22
IUPAC Name(1S)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoroethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
SMILESCC(F)Oc1ccccc1[C@@H]1CCn2c(=O)c3ccc(-c4cnc(N5CCN6C(=O)NC[C@@H]6C5)nc4)cc3n21
InChIInChI=1S/C28H28FN7O3/c1-17(29)39-25-5-3-2-4-21(25)23-8-9-35-26(37)22-7-6-18(12-24(22)36(23)35)19-13-30-27(31-14-19)33-10-11-34-20(16-33)15-32-28(34)38/h2-7,12-14,17,20,23H,8-11,15-16H2,1H3,(H,32,38)/t17?,20-,23+/m1/s1
InChIKeyOOQIARNZMFUCAP-KLXHUVPASA-N
XLogP3.16
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoroethoxy)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 (1S)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoroethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The IUPAC name of (1S)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoroethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (CID 134212641) is (1S)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoroethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one.
What is the SMILES notation for (1S)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoroethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The canonical SMILES for (1S)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoroethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one is CC(F)Oc1ccccc1[C@@H]1CCn2c(=O)c3ccc(-c4cnc(N5CCN6C(=O)NC[C@@H]6C5)nc4)cc3n21.
What is the InChIKey of (1S)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoroethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The InChIKey is OOQIARNZMFUCAP-KLXHUVPASA-N. The full InChI is InChI=1S/C28H28FN7O3/c1-17(29)39-25-5-3-2-4-21(25)23-8-9-35-26(37)22-7-6-18(12-24(22)36(23)35)19-13-30-27(31-14-19)33-10-11-34-20(16-33)15-32-28(34)38/h2-7,12-14,17,20,23H,8-11,15-16H2,1H3,(H,32,38)/t17?,20-,23+/m1/s1.
What are the key properties of (1S)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoroethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
(1S)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoroethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one has a molecular weight of 529.58 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(1-fluoroethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one is sourced from PubChem (CID 134212641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).