3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-morpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C25H26F3N5O3 — CID 155242314

About 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-morpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-morpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 155242314) has the molecular formula C25H26F3N5O3 and a molecular weight of 501.51 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-morpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-morpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 155242314
• Molecular Formula: C25H26F3N5O3
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.20
• IUPAC Name: 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-morpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: O=C1NCCc2[nH]c(-c3ccncc3OC[C@@H]3CNCCO3)c(Nc3cccc(F)c3CC(F)F)c21
• InChI: InChI=1S/C25H26F3N5O3/c26-17-2-1-3-18(16(17)10-21(27)28)32-24-22-19(5-7-31-25(22)34)33-23(24)15-4-6-29-12-20(15)36-13-14-11-30-8-9-35-14/h1-4,6,12,14,21,30,32-33H,5,7-11,13H2,(H,31,34)/t14-/m0/s1
• InChIKey: GPMDZMXKQPDXNY-AWEZNQCLSA-N
• XLogP: 3.42
• TPSA: 100.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-morpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-morpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 155242314) is 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-morpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-morpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-morpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is O=C1NCCc2[nH]c(-c3ccncc3OC[C@@H]3CNCCO3)c(Nc3cccc(F)c3CC(F)F)c21.

What is the InChIKey of 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-morpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The InChIKey is GPMDZMXKQPDXNY-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H26F3N5O3/c26-17-2-1-3-18(16(17)10-21(27)28)32-24-22-19(5-7-31-25(22)34)33-23(24)15-4-6-29-12-20(15)36-13-14-11-30-8-9-35-14/h1-4,6,12,14,21,30,32-33H,5,7-11,13H2,(H,31,34)/t14-/m0/s1.

What are the key properties of 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-morpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-morpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 501.51 g/mol, XLogP of 3.42, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-morpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 155242314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).