3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2S)-3,3-dimethyl-1-prop-2-enoylazetidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C29H28ClN5O3 — CID 163223864

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

3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2S)-3,3-dimethyl-1-prop-2-enoylazetidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 163223864) has the molecular formula C29H28ClN5O3 and a molecular weight of 530.03 g/mol. Its IUPAC name is 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2S)-3,3-dimethyl-1-prop-2-enoylazetidin-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-[(2S)-3,3-dimethyl-1-prop-2-enoylazetidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 163223864
• Molecular Formula: C29H28ClN5O3
• Molecular Weight: 530.03 g/mol
• Exact Mass: 529.19
• IUPAC Name: 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2S)-3,3-dimethyl-1-prop-2-enoylazetidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: C=CC(=O)N1CC(C)(C)[C@@H]1C#Cc1cnccc1-c1[nH]c2c(c1Nc1cccc(Cl)c1OC)C(=O)NCC2
• InChI: InChI=1S/C29H28ClN5O3/c1-5-23(36)35-16-29(2,3)22(35)10-9-17-15-31-13-11-18(17)25-26(24-20(33-25)12-14-32-28(24)37)34-21-8-6-7-19(30)27(21)38-4/h5-8,11,13,15,22,33-34H,1,12,14,16H2,2-4H3,(H,32,37)/t22-/m0/s1
• InChIKey: MDLYLKZFQBZRII-QFIPXVFZSA-N
• XLogP: 4.54
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.03
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-[(2S)-3,3-dimethyl-1-prop-2-enoylazetidin-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-[(2S)-3,3-dimethyl-1-prop-2-enoylazetidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 163223864) is 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2S)-3,3-dimethyl-1-prop-2-enoylazetidin-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-[(2S)-3,3-dimethyl-1-prop-2-enoylazetidin-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-[(2S)-3,3-dimethyl-1-prop-2-enoylazetidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is C=CC(=O)N1CC(C)(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-[(2S)-3,3-dimethyl-1-prop-2-enoylazetidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The InChIKey is MDLYLKZFQBZRII-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H28ClN5O3/c1-5-23(36)35-16-29(2,3)22(35)10-9-17-15-31-13-11-18(17)25-26(24-20(33-25)12-14-32-28(24)37)34-21-8-6-7-19(30)27(21)38-4/h5-8,11,13,15,22,33-34H,1,12,14,16H2,2-4H3,(H,32,37)/t22-/m0/s1.

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

3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2S)-3,3-dimethyl-1-prop-2-enoylazetidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 530.03 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-[(2S)-3,3-dimethyl-1-prop-2-enoylazetidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 163223864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).