2-[3-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C26H24ClN5O2 — CID 163223668

About 2-[3-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

2-[3-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 163223668) has the molecular formula C26H24ClN5O2 and a molecular weight of 473.96 g/mol. Its IUPAC name is 2-[3-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 2-[3-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 163223668
• Molecular Formula: C26H24ClN5O2
• Molecular Weight: 473.96 g/mol
• Exact Mass: 473.16
• IUPAC Name: 2-[3-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: COc1c(Cl)cccc1Nc1c(-c2ccncc2C#C[C@@H]2C[C@@H]3C[C@@H]3N2)[nH]c2c1C(=O)NCC2
• InChI: InChI=1S/C26H24ClN5O2/c1-34-25-18(27)3-2-4-20(25)32-24-22-19(8-10-29-26(22)33)31-23(24)17-7-9-28-13-14(17)5-6-16-11-15-12-21(15)30-16/h2-4,7,9,13,15-16,21,30-32H,8,10-12H2,1H3,(H,29,33)/t15-,16-,21+/m1/s1
• InChIKey: AZCTUOMKEOPLCV-ZOCZFRKYSA-N
• XLogP: 3.87
• 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	473.96
LogP ≤ 5	3.87
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 2-[3-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of 2-[3-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 163223668) is 2-[3-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for 2-[3-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for 2-[3-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COc1c(Cl)cccc1Nc1c(-c2ccncc2C#C[C@@H]2C[C@@H]3C[C@@H]3N2)[nH]c2c1C(=O)NCC2.

What is the InChIKey of 2-[3-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The InChIKey is AZCTUOMKEOPLCV-ZOCZFRKYSA-N. The full InChI is InChI=1S/C26H24ClN5O2/c1-34-25-18(27)3-2-4-20(25)32-24-22-19(8-10-29-26(22)33)31-23(24)17-7-9-28-13-14(17)5-6-16-11-15-12-21(15)30-16/h2-4,7,9,13,15-16,21,30-32H,8,10-12H2,1H3,(H,29,33)/t15-,16-,21+/m1/s1.

What are the key properties of 2-[3-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

2-[3-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 473.96 g/mol, XLogP of 3.87, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 163223668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).