3-[3-(3-fluoro-2-methoxyanilino)-4-oxo-2-[3-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-7-yl]propanal

C27H30FN5O4 — CID 170306775

About 3-[3-(3-fluoro-2-methoxyanilino)-4-oxo-2-[3-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-7-yl]propanal

3-[3-(3-fluoro-2-methoxyanilino)-4-oxo-2-[3-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-7-yl]propanal (PubChem CID 170306775) has the molecular formula C27H30FN5O4 and a molecular weight of 507.57 g/mol. Its IUPAC name is 3-[3-(3-fluoro-2-methoxyanilino)-4-oxo-2-[3-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-7-yl]propanal.

Molecular Properties

• Compound Name: 3-[3-(3-fluoro-2-methoxyanilino)-4-oxo-2-[3-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-7-yl]propanal
• PubChem CID: 170306775
• Molecular Formula: C27H30FN5O4
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.23
• IUPAC Name: 3-[3-(3-fluoro-2-methoxyanilino)-4-oxo-2-[3-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-7-yl]propanal
• SMILES: COc1c(F)cccc1Nc1c(-c2ccncc2OC[C@@H]2CCCN2)[nH]c2c1C(=O)NCC2CCC=O
• InChI: InChI=1S/C27H30FN5O4/c1-36-26-19(28)7-2-8-20(26)32-25-22-23(16(5-4-12-34)13-31-27(22)35)33-24(25)18-9-11-29-14-21(18)37-15-17-6-3-10-30-17/h2,7-9,11-12,14,16-17,30,32-33H,3-6,10,13,15H2,1H3,(H,31,35)/t16?,17-/m0/s1
• InChIKey: SUTKLYSZTWETGX-DJNXLDHESA-N
• XLogP: 3.90
• TPSA: 117.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluoro-2-methoxyanilino)-4-oxo-2-[3-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-7-yl]propanal?

The IUPAC name of 3-[3-(3-fluoro-2-methoxyanilino)-4-oxo-2-[3-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-7-yl]propanal (CID 170306775) is 3-[3-(3-fluoro-2-methoxyanilino)-4-oxo-2-[3-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-7-yl]propanal.

What is the SMILES notation for 3-[3-(3-fluoro-2-methoxyanilino)-4-oxo-2-[3-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-7-yl]propanal?

The canonical SMILES for 3-[3-(3-fluoro-2-methoxyanilino)-4-oxo-2-[3-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-7-yl]propanal is COc1c(F)cccc1Nc1c(-c2ccncc2OC[C@@H]2CCCN2)[nH]c2c1C(=O)NCC2CCC=O.

What is the InChIKey of 3-[3-(3-fluoro-2-methoxyanilino)-4-oxo-2-[3-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-7-yl]propanal?

The InChIKey is SUTKLYSZTWETGX-DJNXLDHESA-N. The full InChI is InChI=1S/C27H30FN5O4/c1-36-26-19(28)7-2-8-20(26)32-25-22-23(16(5-4-12-34)13-31-27(22)35)33-24(25)18-9-11-29-14-21(18)37-15-17-6-3-10-30-17/h2,7-9,11-12,14,16-17,30,32-33H,3-6,10,13,15H2,1H3,(H,31,35)/t16?,17-/m0/s1.

What are the key properties of 3-[3-(3-fluoro-2-methoxyanilino)-4-oxo-2-[3-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-7-yl]propanal?

3-[3-(3-fluoro-2-methoxyanilino)-4-oxo-2-[3-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-7-yl]propanal has a molecular weight of 507.57 g/mol, XLogP of 3.90, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-fluoro-2-methoxyanilino)-4-oxo-2-[3-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-7-yl]propanal is sourced from PubChem (CID 170306775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).