3-(2-ethyl-3-fluoroanilino)-2-[3-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C28H30FN5O3 — CID 163224769

About 3-(2-ethyl-3-fluoroanilino)-2-[3-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

3-(2-ethyl-3-fluoroanilino)-2-[3-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 163224769) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 3-(2-ethyl-3-fluoroanilino)-2-[3-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 3-(2-ethyl-3-fluoroanilino)-2-[3-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 163224769
• Molecular Formula: C28H30FN5O3
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.23
• IUPAC Name: 3-(2-ethyl-3-fluoroanilino)-2-[3-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: C=CC(=O)N1CCC[C@@H]1COc1cnccc1-c1[nH]c2c(c1Nc1cccc(F)c1CC)C(=O)NCC2
• InChI: InChI=1S/C28H30FN5O3/c1-3-18-20(29)8-5-9-21(18)32-27-25-22(11-13-31-28(25)36)33-26(27)19-10-12-30-15-23(19)37-16-17-7-6-14-34(17)24(35)4-2/h4-5,8-10,12,15,17,32-33H,2-3,6-7,11,13-14,16H2,1H3,(H,31,36)/t17-/m1/s1
• InChIKey: IABMLNDTNBQOGW-QGZVFWFLSA-N
• XLogP: 4.36
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(2-ethyl-3-fluoroanilino)-2-[3-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 163224769) is 3-(2-ethyl-3-fluoroanilino)-2-[3-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

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

The canonical SMILES for 3-(2-ethyl-3-fluoroanilino)-2-[3-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is C=CC(=O)N1CCC[C@@H]1COc1cnccc1-c1[nH]c2c(c1Nc1cccc(F)c1CC)C(=O)NCC2.

What is the InChIKey of 3-(2-ethyl-3-fluoroanilino)-2-[3-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The InChIKey is IABMLNDTNBQOGW-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-3-18-20(29)8-5-9-21(18)32-27-25-22(11-13-31-28(25)36)33-26(27)19-10-12-30-15-23(19)37-16-17-7-6-14-34(17)24(35)4-2/h4-5,8-10,12,15,17,32-33H,2-3,6-7,11,13-14,16H2,1H3,(H,31,36)/t17-/m1/s1.

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

3-(2-ethyl-3-fluoroanilino)-2-[3-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 503.58 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethyl-3-fluoroanilino)-2-[3-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 163224769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).