(2'R,7S)-3-(3-fluoro-2-methoxyanilino)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2'-(trifluoromethyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-pyrrolidine]-4-one

C25H22F4N6O2 — CID 171398992

About (2'R,7S)-3-(3-fluoro-2-methoxyanilino)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2'-(trifluoromethyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-pyrrolidine]-4-one

(2'R,7S)-3-(3-fluoro-2-methoxyanilino)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2'-(trifluoromethyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-pyrrolidine]-4-one (PubChem CID 171398992) has the molecular formula C25H22F4N6O2 and a molecular weight of 514.48 g/mol. Its IUPAC name is (2'R,7S)-3-(3-fluoro-2-methoxyanilino)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2'-(trifluoromethyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-pyrrolidine]-4-one.

Molecular Properties

• Compound Name: (2'R,7S)-3-(3-fluoro-2-methoxyanilino)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2'-(trifluoromethyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-pyrrolidine]-4-one
• PubChem CID: 171398992
• Molecular Formula: C25H22F4N6O2
• Molecular Weight: 514.48 g/mol
• Exact Mass: 514.17
• IUPAC Name: (2'R,7S)-3-(3-fluoro-2-methoxyanilino)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2'-(trifluoromethyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-pyrrolidine]-4-one
• SMILES: COc1c(F)cccc1Nc1c(-c2ccnc3[nH]ccc23)[nH]c2c1C(=O)NC[C@]21CN[C@@H](C(F)(F)F)C1
• InChI: InChI=1S/C25H22F4N6O2/c1-37-20-14(26)3-2-4-15(20)34-19-17-21(35-18(19)12-5-7-30-22-13(12)6-8-31-22)24(11-33-23(17)36)9-16(32-10-24)25(27,28)29/h2-8,16,32,34-35H,9-11H2,1H3,(H,30,31)(H,33,36)/t16-,24+/m1/s1
• InChIKey: ZLRSNGLKIUKSII-GYCJOSAFSA-N
• XLogP: 4.35
• TPSA: 106.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.48
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2'R,7S)-3-(3-fluoro-2-methoxyanilino)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2'-(trifluoromethyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-pyrrolidine]-4-one?

The IUPAC name of (2'R,7S)-3-(3-fluoro-2-methoxyanilino)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2'-(trifluoromethyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-pyrrolidine]-4-one (CID 171398992) is (2'R,7S)-3-(3-fluoro-2-methoxyanilino)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2'-(trifluoromethyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-pyrrolidine]-4-one.

What is the SMILES notation for (2'R,7S)-3-(3-fluoro-2-methoxyanilino)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2'-(trifluoromethyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-pyrrolidine]-4-one?

The canonical SMILES for (2'R,7S)-3-(3-fluoro-2-methoxyanilino)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2'-(trifluoromethyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-pyrrolidine]-4-one is COc1c(F)cccc1Nc1c(-c2ccnc3[nH]ccc23)[nH]c2c1C(=O)NC[C@]21CN[C@@H](C(F)(F)F)C1.

What is the InChIKey of (2'R,7S)-3-(3-fluoro-2-methoxyanilino)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2'-(trifluoromethyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-pyrrolidine]-4-one?

The InChIKey is ZLRSNGLKIUKSII-GYCJOSAFSA-N. The full InChI is InChI=1S/C25H22F4N6O2/c1-37-20-14(26)3-2-4-15(20)34-19-17-21(35-18(19)12-5-7-30-22-13(12)6-8-31-22)24(11-33-23(17)36)9-16(32-10-24)25(27,28)29/h2-8,16,32,34-35H,9-11H2,1H3,(H,30,31)(H,33,36)/t16-,24+/m1/s1.

What are the key properties of (2'R,7S)-3-(3-fluoro-2-methoxyanilino)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2'-(trifluoromethyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-pyrrolidine]-4-one?

(2'R,7S)-3-(3-fluoro-2-methoxyanilino)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2'-(trifluoromethyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-pyrrolidine]-4-one has a molecular weight of 514.48 g/mol, XLogP of 4.35, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,7S)-3-(3-fluoro-2-methoxyanilino)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2'-(trifluoromethyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-pyrrolidine]-4-one is sourced from PubChem (CID 171398992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).