(5R)-1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine

C29H16F3N5O — CID 56653077

About (5R)-1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine

(5R)-1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine (PubChem CID 56653077) has the molecular formula C29H16F3N5O and a molecular weight of 507.48 g/mol. Its IUPAC name is (5R)-1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine.

Molecular Properties

• Compound Name: (5R)-1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine
• PubChem CID: 56653077
• Molecular Formula: C29H16F3N5O
• Molecular Weight: 507.48 g/mol
• Exact Mass: 507.13
• IUPAC Name: (5R)-1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine
• SMILES: NC1=N[C@@]2(c3cc(-c4cccnc4F)ccc3Oc3c2cc(-c2ccnc(F)c2)nc3F)c2ccccc21
• InChI: InChI=1S/C29H16F3N5O/c30-24-13-16(9-11-34-24)22-14-21-25(27(32)36-22)38-23-8-7-15(17-5-3-10-35-26(17)31)12-20(23)29(21)19-6-2-1-4-18(19)28(33)37-29/h1-14H,(H2,33,37)/t29-/m1/s1
• InChIKey: JKHRLWXYJONTGA-GDLZYMKVSA-N
• XLogP: 5.74
• TPSA: 86.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.48
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine?

The IUPAC name of (5R)-1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine (CID 56653077) is (5R)-1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine.

What is the SMILES notation for (5R)-1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine?

The canonical SMILES for (5R)-1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine is NC1=N[C@@]2(c3cc(-c4cccnc4F)ccc3Oc3c2cc(-c2ccnc(F)c2)nc3F)c2ccccc21.

What is the InChIKey of (5R)-1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine?

The InChIKey is JKHRLWXYJONTGA-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H16F3N5O/c30-24-13-16(9-11-34-24)22-14-21-25(27(32)36-22)38-23-8-7-15(17-5-3-10-35-26(17)31)12-20(23)29(21)19-6-2-1-4-18(19)28(33)37-29/h1-14H,(H2,33,37)/t29-/m1/s1.

What are the key properties of (5R)-1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine?

(5R)-1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine has a molecular weight of 507.48 g/mol, XLogP of 5.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine is sourced from PubChem (CID 56653077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).