3-(3-fluoro-2-methoxyanilino)-2-[3-[[(7R)-6-prop-2-enoyl-2-oxa-6-azaspiro[3.3]heptan-7-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C28H28FN5O5 — CID 170384181

About 3-(3-fluoro-2-methoxyanilino)-2-[3-[[(7R)-6-prop-2-enoyl-2-oxa-6-azaspiro[3.3]heptan-7-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

3-(3-fluoro-2-methoxyanilino)-2-[3-[[(7R)-6-prop-2-enoyl-2-oxa-6-azaspiro[3.3]heptan-7-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 170384181) has the molecular formula C28H28FN5O5 and a molecular weight of 533.56 g/mol. Its IUPAC name is 3-(3-fluoro-2-methoxyanilino)-2-[3-[[(7R)-6-prop-2-enoyl-2-oxa-6-azaspiro[3.3]heptan-7-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 3-(3-fluoro-2-methoxyanilino)-2-[3-[[(7R)-6-prop-2-enoyl-2-oxa-6-azaspiro[3.3]heptan-7-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 170384181
• Molecular Formula: C28H28FN5O5
• Molecular Weight: 533.56 g/mol
• Exact Mass: 533.21
• IUPAC Name: 3-(3-fluoro-2-methoxyanilino)-2-[3-[[(7R)-6-prop-2-enoyl-2-oxa-6-azaspiro[3.3]heptan-7-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: C=CC(=O)N1CC2(COC2)[C@@H]1COc1cnccc1-c1[nH]c2c(c1Nc1cccc(F)c1OC)C(=O)NCC2
• InChI: InChI=1S/C28H28FN5O5/c1-3-22(35)34-13-28(14-38-15-28)21(34)12-39-20-11-30-9-7-16(20)24-25(23-18(32-24)8-10-31-27(23)36)33-19-6-4-5-17(29)26(19)37-2/h3-7,9,11,21,32-33H,1,8,10,12-15H2,2H3,(H,31,36)/t21-/m0/s1
• InChIKey: SLRIQWGEJINTFM-NRFANRHFSA-N
• XLogP: 3.05
• TPSA: 117.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.56
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-methoxyanilino)-2-[3-[[(7R)-6-prop-2-enoyl-2-oxa-6-azaspiro[3.3]heptan-7-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of 3-(3-fluoro-2-methoxyanilino)-2-[3-[[(7R)-6-prop-2-enoyl-2-oxa-6-azaspiro[3.3]heptan-7-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 170384181) is 3-(3-fluoro-2-methoxyanilino)-2-[3-[[(7R)-6-prop-2-enoyl-2-oxa-6-azaspiro[3.3]heptan-7-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for 3-(3-fluoro-2-methoxyanilino)-2-[3-[[(7R)-6-prop-2-enoyl-2-oxa-6-azaspiro[3.3]heptan-7-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for 3-(3-fluoro-2-methoxyanilino)-2-[3-[[(7R)-6-prop-2-enoyl-2-oxa-6-azaspiro[3.3]heptan-7-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is C=CC(=O)N1CC2(COC2)[C@@H]1COc1cnccc1-c1[nH]c2c(c1Nc1cccc(F)c1OC)C(=O)NCC2.

What is the InChIKey of 3-(3-fluoro-2-methoxyanilino)-2-[3-[[(7R)-6-prop-2-enoyl-2-oxa-6-azaspiro[3.3]heptan-7-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The InChIKey is SLRIQWGEJINTFM-NRFANRHFSA-N. The full InChI is InChI=1S/C28H28FN5O5/c1-3-22(35)34-13-28(14-38-15-28)21(34)12-39-20-11-30-9-7-16(20)24-25(23-18(32-24)8-10-31-27(23)36)33-19-6-4-5-17(29)26(19)37-2/h3-7,9,11,21,32-33H,1,8,10,12-15H2,2H3,(H,31,36)/t21-/m0/s1.

What are the key properties of 3-(3-fluoro-2-methoxyanilino)-2-[3-[[(7R)-6-prop-2-enoyl-2-oxa-6-azaspiro[3.3]heptan-7-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

3-(3-fluoro-2-methoxyanilino)-2-[3-[[(7R)-6-prop-2-enoyl-2-oxa-6-azaspiro[3.3]heptan-7-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 533.56 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluoro-2-methoxyanilino)-2-[3-[[(7R)-6-prop-2-enoyl-2-oxa-6-azaspiro[3.3]heptan-7-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 170384181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).