(7S)-3-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

C28H34FN7O3 — CID 168850712

IUPAC(7S)-3-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC[C@H](Oc1cc(-n2cc3c(n2)CNC3)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1C[C@@H](F)CN1C
InChIInChI=1S/C28H34FN7O3/c1-16(21-10-18(29)15-35(21)2)38-24-11-23(36-14-17-12-30-13-20(17)33-36)31-27(32-24)25-19-6-5-9-28(26(19)39-34-25)8-4-3-7-22(28)37/h11,14,16,18,21,30H,3-10,12-13,15H2,1-2H3/t16-,18+,21-,28+/m0/s1
InChIKeyACQOMCNAKQSQTD-WPKGXJJCSA-N
MW535.62 g/mol
LogP3.45
Rot. Bonds5

About (7S)-3-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

(7S)-3-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 168850712) has the molecular formula C28H34FN7O3 and a molecular weight of 535.62 g/mol. Its IUPAC name is (7S)-3-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.

Molecular Properties

Compound Name(7S)-3-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
PubChem CID168850712
Molecular FormulaC28H34FN7O3
Molecular Weight535.62 g/mol
Exact Mass535.27
IUPAC Name(7S)-3-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC[C@H](Oc1cc(-n2cc3c(n2)CNC3)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1C[C@@H](F)CN1C
InChIInChI=1S/C28H34FN7O3/c1-16(21-10-18(29)15-35(21)2)38-24-11-23(36-14-17-12-30-13-20(17)33-36)31-27(32-24)25-19-6-5-9-28(26(19)39-34-25)8-4-3-7-22(28)37/h11,14,16,18,21,30H,3-10,12-13,15H2,1-2H3/t16-,18+,21-,28+/m0/s1
InChIKeyACQOMCNAKQSQTD-WPKGXJJCSA-N
XLogP3.45
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (7S)-3-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-3-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The IUPAC name of (7S)-3-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (CID 168850712) is (7S)-3-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.
What is the SMILES notation for (7S)-3-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The canonical SMILES for (7S)-3-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is C[C@H](Oc1cc(-n2cc3c(n2)CNC3)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1C[C@@H](F)CN1C.
What is the InChIKey of (7S)-3-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The InChIKey is ACQOMCNAKQSQTD-WPKGXJJCSA-N. The full InChI is InChI=1S/C28H34FN7O3/c1-16(21-10-18(29)15-35(21)2)38-24-11-23(36-14-17-12-30-13-20(17)33-36)31-27(32-24)25-19-6-5-9-28(26(19)39-34-25)8-4-3-7-22(28)37/h11,14,16,18,21,30H,3-10,12-13,15H2,1-2H3/t16-,18+,21-,28+/m0/s1.
What are the key properties of (7S)-3-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
(7S)-3-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one has a molecular weight of 535.62 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 168850712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).