(5'S,7S)-2'-amino-4-[(4R)-3,3-difluoro-2-(hydroxymethyl)-4-methylazetidin-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

C31H37F3N6O3 — CID 176712987

About (5'S,7S)-2'-amino-4-[(4R)-3,3-difluoro-2-(hydroxymethyl)-4-methylazetidin-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-[(4R)-3,3-difluoro-2-(hydroxymethyl)-4-methylazetidin-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 176712987) has the molecular formula C31H37F3N6O3 and a molecular weight of 598.67 g/mol. Its IUPAC name is (5'S,7S)-2'-amino-4-[(4R)-3,3-difluoro-2-(hydroxymethyl)-4-methylazetidin-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-[(4R)-3,3-difluoro-2-(hydroxymethyl)-4-methylazetidin-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: 176712987
• Molecular Formula: C31H37F3N6O3
• Molecular Weight: 598.67 g/mol
• Exact Mass: 598.29
• IUPAC Name: (5'S,7S)-2'-amino-4-[(4R)-3,3-difluoro-2-(hydroxymethyl)-4-methylazetidin-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(CO)C(F)(F)[C@H]4C)c3CO2)c2c1ccc(N)c2C#N
• InChI: InChI=1S/C31H37F3N6O3/c1-17-6-8-30(26-20(17)4-5-23(36)21(26)12-35)11-24-22(15-43-30)27(40-18(2)31(33,34)25(40)14-41)38-28(37-24)42-16-29-7-3-9-39(29)13-19(32)10-29/h4-5,17-19,25,41H,3,6-11,13-16,36H2,1-2H3/t17-,18+,19+,25?,29?,30-/m0/s1
• InChIKey: KRXBDIRTIVXGAP-CDYPYNGWSA-N
• XLogP: 3.96
• TPSA: 120.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.67
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(4R)-3,3-difluoro-2-(hydroxymethyl)-4-methylazetidin-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-[(4R)-3,3-difluoro-2-(hydroxymethyl)-4-methylazetidin-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 176712987) is (5'S,7S)-2'-amino-4-[(4R)-3,3-difluoro-2-(hydroxymethyl)-4-methylazetidin-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-[(4R)-3,3-difluoro-2-(hydroxymethyl)-4-methylazetidin-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-[(4R)-3,3-difluoro-2-(hydroxymethyl)-4-methylazetidin-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(CO)C(F)(F)[C@H]4C)c3CO2)c2c1ccc(N)c2C#N.

What is the InChIKey of (5'S,7S)-2'-amino-4-[(4R)-3,3-difluoro-2-(hydroxymethyl)-4-methylazetidin-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 KRXBDIRTIVXGAP-CDYPYNGWSA-N. The full InChI is InChI=1S/C31H37F3N6O3/c1-17-6-8-30(26-20(17)4-5-23(36)21(26)12-35)11-24-22(15-43-30)27(40-18(2)31(33,34)25(40)14-41)38-28(37-24)42-16-29-7-3-9-39(29)13-19(32)10-29/h4-5,17-19,25,41H,3,6-11,13-16,36H2,1-2H3/t17-,18+,19+,25?,29?,30-/m0/s1.

What are the key properties of (5'S,7S)-2'-amino-4-[(4R)-3,3-difluoro-2-(hydroxymethyl)-4-methylazetidin-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-[(4R)-3,3-difluoro-2-(hydroxymethyl)-4-methylazetidin-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 598.67 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5'S,7S)-2'-amino-4-[(4R)-3,3-difluoro-2-(hydroxymethyl)-4-methylazetidin-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 176712987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).