2-[3-[2-[(1S,2R,5R)-3-[(E)-4-(dimethylamino)but-2-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C32H33FN6O3 — CID 170384305

About 2-[3-[2-[(1S,2R,5R)-3-[(E)-4-(dimethylamino)but-2-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

2-[3-[2-[(1S,2R,5R)-3-[(E)-4-(dimethylamino)but-2-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 170384305) has the molecular formula C32H33FN6O3 and a molecular weight of 568.65 g/mol. Its IUPAC name is 2-[3-[2-[(1S,2R,5R)-3-[(E)-4-(dimethylamino)but-2-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 2-[3-[2-[(1S,2R,5R)-3-[(E)-4-(dimethylamino)but-2-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 170384305
• Molecular Formula: C32H33FN6O3
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.26
• IUPAC Name: 2-[3-[2-[(1S,2R,5R)-3-[(E)-4-(dimethylamino)but-2-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: COc1c(F)cccc1Nc1c(-c2ccncc2C#C[C@H]2[C@H]3C[C@H]3CN2C(=O)/C=C/CN(C)C)[nH]c2c1C(=O)NCC2
• InChI: InChI=1S/C32H33FN6O3/c1-38(2)15-5-8-27(40)39-18-20-16-22(20)26(39)10-9-19-17-34-13-11-21(19)29-30(28-24(36-29)12-14-35-32(28)41)37-25-7-4-6-23(33)31(25)42-3/h4-8,11,13,17,20,22,26,36-37H,12,14-16,18H2,1-3H3,(H,35,41)/b8-5+/t20-,22-,26-/m0/s1
• InChIKey: OJNPSFPEIMGAQD-HDDNSTHRSA-N
• XLogP: 3.57
• TPSA: 102.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(1S,2R,5R)-3-[(E)-4-(dimethylamino)but-2-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of 2-[3-[2-[(1S,2R,5R)-3-[(E)-4-(dimethylamino)but-2-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 170384305) is 2-[3-[2-[(1S,2R,5R)-3-[(E)-4-(dimethylamino)but-2-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

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

The canonical SMILES for 2-[3-[2-[(1S,2R,5R)-3-[(E)-4-(dimethylamino)but-2-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COc1c(F)cccc1Nc1c(-c2ccncc2C#C[C@H]2[C@H]3C[C@H]3CN2C(=O)/C=C/CN(C)C)[nH]c2c1C(=O)NCC2.

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

The InChIKey is OJNPSFPEIMGAQD-HDDNSTHRSA-N. The full InChI is InChI=1S/C32H33FN6O3/c1-38(2)15-5-8-27(40)39-18-20-16-22(20)26(39)10-9-19-17-34-13-11-21(19)29-30(28-24(36-29)12-14-35-32(28)41)37-25-7-4-6-23(33)31(25)42-3/h4-8,11,13,17,20,22,26,36-37H,12,14-16,18H2,1-3H3,(H,35,41)/b8-5+/t20-,22-,26-/m0/s1.

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

2-[3-[2-[(1S,2R,5R)-3-[(E)-4-(dimethylamino)but-2-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 568.65 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[(1S,2R,5R)-3-[(E)-4-(dimethylamino)but-2-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 170384305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).