3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R,5R)-5-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C26H26ClN5O2 — CID 163224670

About 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R,5R)-5-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R,5R)-5-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 163224670) has the molecular formula C26H26ClN5O2 and a molecular weight of 475.98 g/mol. Its IUPAC name is 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R,5R)-5-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R,5R)-5-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 163224670
• Molecular Formula: C26H26ClN5O2
• Molecular Weight: 475.98 g/mol
• Exact Mass: 475.18
• IUPAC Name: 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R,5R)-5-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: COc1c(Cl)cccc1Nc1c(-c2ccncc2C#C[C@H]2CC[C@@H](C)N2)[nH]c2c1C(=O)NCC2
• InChI: InChI=1S/C26H26ClN5O2/c1-15-6-8-17(30-15)9-7-16-14-28-12-10-18(16)23-24(22-20(31-23)11-13-29-26(22)33)32-21-5-3-4-19(27)25(21)34-2/h3-5,10,12,14-15,17,30-32H,6,8,11,13H2,1-2H3,(H,29,33)/t15-,17-/m1/s1
• InChIKey: CLACXSSVYSKUIY-NVXWUHKLSA-N
• XLogP: 4.26
• TPSA: 91.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.98
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R,5R)-5-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R,5R)-5-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 163224670) is 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R,5R)-5-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R,5R)-5-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R,5R)-5-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COc1c(Cl)cccc1Nc1c(-c2ccncc2C#C[C@H]2CC[C@@H](C)N2)[nH]c2c1C(=O)NCC2.

What is the InChIKey of 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R,5R)-5-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The InChIKey is CLACXSSVYSKUIY-NVXWUHKLSA-N. The full InChI is InChI=1S/C26H26ClN5O2/c1-15-6-8-17(30-15)9-7-16-14-28-12-10-18(16)23-24(22-20(31-23)11-13-29-26(22)33)32-21-5-3-4-19(27)25(21)34-2/h3-5,10,12,14-15,17,30-32H,6,8,11,13H2,1-2H3,(H,29,33)/t15-,17-/m1/s1.

What are the key properties of 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R,5R)-5-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R,5R)-5-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 475.98 g/mol, XLogP of 4.26, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R,5R)-5-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 163224670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).