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

C₂₄H₂₆FN₅O₂ — CID 142566530

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

3-(3-fluoroanilino)-2-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 142566530) has the molecular formula C₂₄H₂₆FN₅O₂ and a molecular weight of 435.50 g/mol. Its IUPAC name is 3-(3-fluoroanilino)-2-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 3-(3-fluoroanilino)-2-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 142566530
• Molecular Formula: C₂₄H₂₆FN₅O₂
• Molecular Weight: 435.50 g/mol
• Exact Mass: 435.21
• IUPAC Name: 3-(3-fluoroanilino)-2-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: CN1CCC[C@H]1COc1cnccc1-c1[nH]c2c(c1Nc1cccc(F)c1)C(=O)NCC2
• InChI: InChI=1S/C24H26FN5O2/c1-30-11-3-6-17(30)14-32-20-13-26-9-7-18(20)22-23(28-16-5-2-4-15(25)12-16)21-19(29-22)8-10-27-24(21)31/h2,4-5,7,9,12-13,17,28-29H,3,6,8,10-11,14H2,1H3,(H,27,31)/t17-/m0/s1
• InChIKey: JNMFKNJJRVYAEN-KRWDZBQOSA-N
• XLogP: 3.72
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.50
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(3-fluoroanilino)-2-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 142566530) is 3-(3-fluoroanilino)-2-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

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

The canonical SMILES for 3-(3-fluoroanilino)-2-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is CN1CCC[C@H]1COc1cnccc1-c1[nH]c2c(c1Nc1cccc(F)c1)C(=O)NCC2.

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

The InChIKey is JNMFKNJJRVYAEN-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26FN5O2/c1-30-11-3-6-17(30)14-32-20-13-26-9-7-18(20)22-23(28-16-5-2-4-15(25)12-16)21-19(29-22)8-10-27-24(21)31/h2,4-5,7,9,12-13,17,28-29H,3,6,8,10-11,14H2,1H3,(H,27,31)/t17-/m0/s1.

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

3-(3-fluoroanilino)-2-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 435.50 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluoroanilino)-2-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 142566530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142566530 — identifiers, structure, computed properties (public domain)

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