(7S)-2'-amino-3-[4-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[1-(oxetan-3-yl)pyrazol-3-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C32H35FN8O3S — CID 168850861

IUPAC(7S)-2'-amino-3-[4-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[1-(oxetan-3-yl)pyrazol-3-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESC[C@H](Oc1cc(-c2ccn(C3COC3)n2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1C[C@H](F)CN1C
InChIInChI=1S/C32H35FN8O3S/c1-17(24-11-18(33)14-40(24)2)43-26-12-23(22-7-10-41(38-22)19-15-42-16-19)36-31(37-26)28-20-5-3-8-32(29(20)44-39-28)9-4-6-25-27(32)21(13-34)30(35)45-25/h7,10,12,17-19,24H,3-6,8-9,11,14-16,35H2,1-2H3/t17-,18-,24-,32-/m0/s1
InChIKeyORPHRLDKUATXTK-LBTSCSLBSA-N
MW630.75 g/mol
LogP4.85
Rot. Bonds6

About (7S)-2'-amino-3-[4-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[1-(oxetan-3-yl)pyrazol-3-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[4-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[1-(oxetan-3-yl)pyrazol-3-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 168850861) has the molecular formula C32H35FN8O3S and a molecular weight of 630.75 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[1-(oxetan-3-yl)pyrazol-3-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

Compound Name(7S)-2'-amino-3-[4-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[1-(oxetan-3-yl)pyrazol-3-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
PubChem CID168850861
Molecular FormulaC32H35FN8O3S
Molecular Weight630.75 g/mol
Exact Mass630.25
IUPAC Name(7S)-2'-amino-3-[4-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[1-(oxetan-3-yl)pyrazol-3-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESC[C@H](Oc1cc(-c2ccn(C3COC3)n2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1C[C@H](F)CN1C
InChIInChI=1S/C32H35FN8O3S/c1-17(24-11-18(33)14-40(24)2)43-26-12-23(22-7-10-41(38-22)19-15-42-16-19)36-31(37-26)28-20-5-3-8-32(29(20)44-39-28)9-4-6-25-27(32)21(13-34)30(35)45-25/h7,10,12,17-19,24H,3-6,8-9,11,14-16,35H2,1-2H3/t17-,18-,24-,32-/m0/s1
InChIKeyORPHRLDKUATXTK-LBTSCSLBSA-N
XLogP4.85
TPSA141.14 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (7S)-2'-amino-3-[4-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[1-(oxetan-3-yl)pyrazol-3-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[1-(oxetan-3-yl)pyrazol-3-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The IUPAC name of (7S)-2'-amino-3-[4-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[1-(oxetan-3-yl)pyrazol-3-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 168850861) is (7S)-2'-amino-3-[4-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[1-(oxetan-3-yl)pyrazol-3-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.
What is the SMILES notation for (7S)-2'-amino-3-[4-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[1-(oxetan-3-yl)pyrazol-3-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The canonical SMILES for (7S)-2'-amino-3-[4-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[1-(oxetan-3-yl)pyrazol-3-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@H](Oc1cc(-c2ccn(C3COC3)n2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1C[C@H](F)CN1C.
What is the InChIKey of (7S)-2'-amino-3-[4-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[1-(oxetan-3-yl)pyrazol-3-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The InChIKey is ORPHRLDKUATXTK-LBTSCSLBSA-N. The full InChI is InChI=1S/C32H35FN8O3S/c1-17(24-11-18(33)14-40(24)2)43-26-12-23(22-7-10-41(38-22)19-15-42-16-19)36-31(37-26)28-20-5-3-8-32(29(20)44-39-28)9-4-6-25-27(32)21(13-34)30(35)45-25/h7,10,12,17-19,24H,3-6,8-9,11,14-16,35H2,1-2H3/t17-,18-,24-,32-/m0/s1.
What are the key properties of (7S)-2'-amino-3-[4-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[1-(oxetan-3-yl)pyrazol-3-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
(7S)-2'-amino-3-[4-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[1-(oxetan-3-yl)pyrazol-3-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 630.75 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2'-amino-3-[4-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[1-(oxetan-3-yl)pyrazol-3-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 168850861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).