(5S)-1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,5'-pyrrolo[3,4-b]pyridine]-7'-amine

C27H20F2N6O2 — CID 56654142

About (5S)-1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,5'-pyrrolo[3,4-b]pyridine]-7'-amine

(5S)-1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,5'-pyrrolo[3,4-b]pyridine]-7'-amine (PubChem CID 56654142) has the molecular formula C27H20F2N6O2 and a molecular weight of 498.49 g/mol. Its IUPAC name is (5S)-1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,5'-pyrrolo[3,4-b]pyridine]-7'-amine.

Molecular Properties

• Compound Name: (5S)-1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,5'-pyrrolo[3,4-b]pyridine]-7'-amine
• PubChem CID: 56654142
• Molecular Formula: C27H20F2N6O2
• Molecular Weight: 498.49 g/mol
• Exact Mass: 498.16
• IUPAC Name: (5S)-1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,5'-pyrrolo[3,4-b]pyridine]-7'-amine
• SMILES: NC1=N[C@]2(c3cc(-c4cccnc4F)ccc3Oc3c2cc(N2CCOCC2)nc3F)c2cccnc21
• InChI: InChI=1S/C27H20F2N6O2/c28-24-16(3-1-8-32-24)15-5-6-20-18(13-15)27(17-4-2-7-31-22(17)26(30)34-27)19-14-21(33-25(29)23(19)37-20)35-9-11-36-12-10-35/h1-8,13-14H,9-12H2,(H2,30,34)/t27-/m0/s1
• InChIKey: OTDWTIWJWZSYIQ-MHZLTWQESA-N
• XLogP: 3.77
• TPSA: 98.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.49
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,5'-pyrrolo[3,4-b]pyridine]-7'-amine?

The IUPAC name of (5S)-1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,5'-pyrrolo[3,4-b]pyridine]-7'-amine (CID 56654142) is (5S)-1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,5'-pyrrolo[3,4-b]pyridine]-7'-amine.

What is the SMILES notation for (5S)-1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,5'-pyrrolo[3,4-b]pyridine]-7'-amine?

The canonical SMILES for (5S)-1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,5'-pyrrolo[3,4-b]pyridine]-7'-amine is NC1=N[C@]2(c3cc(-c4cccnc4F)ccc3Oc3c2cc(N2CCOCC2)nc3F)c2cccnc21.

What is the InChIKey of (5S)-1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,5'-pyrrolo[3,4-b]pyridine]-7'-amine?

The InChIKey is OTDWTIWJWZSYIQ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H20F2N6O2/c28-24-16(3-1-8-32-24)15-5-6-20-18(13-15)27(17-4-2-7-31-22(17)26(30)34-27)19-14-21(33-25(29)23(19)37-20)35-9-11-36-12-10-35/h1-8,13-14H,9-12H2,(H2,30,34)/t27-/m0/s1.

What are the key properties of (5S)-1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,5'-pyrrolo[3,4-b]pyridine]-7'-amine?

(5S)-1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,5'-pyrrolo[3,4-b]pyridine]-7'-amine has a molecular weight of 498.49 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,5'-pyrrolo[3,4-b]pyridine]-7'-amine is sourced from PubChem (CID 56654142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).