(5'S,7S)-2'-amino-4-[(2R,4S)-2-cyano-4-hydroxypyrrolidin-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

C31H36FN7O3 — CID 176712903

About (5'S,7S)-2'-amino-4-[(2R,4S)-2-cyano-4-hydroxypyrrolidin-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

(5'S,7S)-2'-amino-4-[(2R,4S)-2-cyano-4-hydroxypyrrolidin-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 176712903) has the molecular formula C31H36FN7O3 and a molecular weight of 573.67 g/mol. Its IUPAC name is (5'S,7S)-2'-amino-4-[(2R,4S)-2-cyano-4-hydroxypyrrolidin-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

Molecular Properties

• Compound Name: (5'S,7S)-2'-amino-4-[(2R,4S)-2-cyano-4-hydroxypyrrolidin-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• PubChem CID: 176712903
• Molecular Formula: C31H36FN7O3
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.29
• IUPAC Name: (5'S,7S)-2'-amino-4-[(2R,4S)-2-cyano-4-hydroxypyrrolidin-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• SMILES: C[C@H]1CC[C@]2(Cc3nc(OCC45CCCN4C[C@H](F)C5)nc(N4C[C@@H](O)C[C@@H]4C#N)c3CO2)c2c1ccc(N)c2C#N
• InChI: InChI=1S/C31H36FN7O3/c1-18-5-7-31(27-22(18)3-4-25(35)23(27)13-34)11-26-24(16-42-31)28(39-15-21(40)9-20(39)12-33)37-29(36-26)41-17-30-6-2-8-38(30)14-19(32)10-30/h3-4,18-21,40H,2,5-11,14-17,35H2,1H3/t18-,19+,20+,21-,30?,31-/m0/s1
• InChIKey: COVJVOAJFJQESS-SICZUUACSA-N
• XLogP: 3.21
• TPSA: 144.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5'S,7S)-2'-amino-4-[(2R,4S)-2-cyano-4-hydroxypyrrolidin-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The IUPAC name of (5'S,7S)-2'-amino-4-[(2R,4S)-2-cyano-4-hydroxypyrrolidin-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 176712903) is (5'S,7S)-2'-amino-4-[(2R,4S)-2-cyano-4-hydroxypyrrolidin-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

What is the SMILES notation for (5'S,7S)-2'-amino-4-[(2R,4S)-2-cyano-4-hydroxypyrrolidin-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The canonical SMILES for (5'S,7S)-2'-amino-4-[(2R,4S)-2-cyano-4-hydroxypyrrolidin-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is C[C@H]1CC[C@]2(Cc3nc(OCC45CCCN4C[C@H](F)C5)nc(N4C[C@@H](O)C[C@@H]4C#N)c3CO2)c2c1ccc(N)c2C#N.

What is the InChIKey of (5'S,7S)-2'-amino-4-[(2R,4S)-2-cyano-4-hydroxypyrrolidin-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The InChIKey is COVJVOAJFJQESS-SICZUUACSA-N. The full InChI is InChI=1S/C31H36FN7O3/c1-18-5-7-31(27-22(18)3-4-25(35)23(27)13-34)11-26-24(16-42-31)28(39-15-21(40)9-20(39)12-33)37-29(36-26)41-17-30-6-2-8-38(30)14-19(32)10-30/h3-4,18-21,40H,2,5-11,14-17,35H2,1H3/t18-,19+,20+,21-,30?,31-/m0/s1.

What are the key properties of (5'S,7S)-2'-amino-4-[(2R,4S)-2-cyano-4-hydroxypyrrolidin-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

(5'S,7S)-2'-amino-4-[(2R,4S)-2-cyano-4-hydroxypyrrolidin-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile has a molecular weight of 573.67 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5'S,7S)-2'-amino-4-[(2R,4S)-2-cyano-4-hydroxypyrrolidin-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 176712903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).