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

C28H24ClF2N5O3 — CID 163224041

About 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-4,4-difluoro-1-prop-2-enoylpyrrolidin-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)-4,4-difluoro-1-prop-2-enoylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 163224041) has the molecular formula C28H24ClF2N5O3 and a molecular weight of 551.98 g/mol. Its IUPAC name is 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-4,4-difluoro-1-prop-2-enoylpyrrolidin-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)-4,4-difluoro-1-prop-2-enoylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 163224041
• Molecular Formula: C28H24ClF2N5O3
• Molecular Weight: 551.98 g/mol
• Exact Mass: 551.15
• IUPAC Name: 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-4,4-difluoro-1-prop-2-enoylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: C=CC(=O)N1CC(F)(F)C[C@@H]1C#Cc1cnccc1-c1[nH]c2c(c1Nc1cccc(Cl)c1OC)C(=O)NCC2
• InChI: InChI=1S/C28H24ClF2N5O3/c1-3-22(37)36-15-28(30,31)13-17(36)8-7-16-14-32-11-9-18(16)24-25(23-20(34-24)10-12-33-27(23)38)35-21-6-4-5-19(29)26(21)39-2/h3-6,9,11,14,17,34-35H,1,10,12-13,15H2,2H3,(H,33,38)/t17-/m0/s1
• InChIKey: ZZZBMTGOFBVJQQ-KRWDZBQOSA-N
• XLogP: 4.54
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.98
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-4,4-difluoro-1-prop-2-enoylpyrrolidin-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)-4,4-difluoro-1-prop-2-enoylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 163224041) is 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-4,4-difluoro-1-prop-2-enoylpyrrolidin-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)-4,4-difluoro-1-prop-2-enoylpyrrolidin-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)-4,4-difluoro-1-prop-2-enoylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is C=CC(=O)N1CC(F)(F)C[C@@H]1C#Cc1cnccc1-c1[nH]c2c(c1Nc1cccc(Cl)c1OC)C(=O)NCC2.

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

The InChIKey is ZZZBMTGOFBVJQQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H24ClF2N5O3/c1-3-22(37)36-15-28(30,31)13-17(36)8-7-16-14-32-11-9-18(16)24-25(23-20(34-24)10-12-33-27(23)38)35-21-6-4-5-19(29)26(21)39-2/h3-6,9,11,14,17,34-35H,1,10,12-13,15H2,2H3,(H,33,38)/t17-/m0/s1.

What are the key properties of 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-4,4-difluoro-1-prop-2-enoylpyrrolidin-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)-4,4-difluoro-1-prop-2-enoylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 551.98 g/mol, XLogP of 4.54, 5 rotatable bonds, 3 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)-4,4-difluoro-1-prop-2-enoylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 163224041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).