N-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide

C₂₈H₂₇N₅O₃ — CID 130271713

About N-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide

N-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide (PubChem CID 130271713) has the molecular formula C₂₈H₂₇N₅O₃ and a molecular weight of 481.56 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide
• PubChem CID: 130271713
• Molecular Formula: C₂₈H₂₇N₅O₃
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.21
• IUPAC Name: N-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide
• SMILES: C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)NCc4cccc(OC)c4)cc3)c3cnccc32)C1
• InChI: InChI=1S/C28H27N5O3/c1-3-26(34)32-14-12-22(18-32)33-25-11-13-29-17-24(25)27(31-33)20-7-9-21(10-8-20)28(35)30-16-19-5-4-6-23(15-19)36-2/h3-11,13,15,17,22H,1,12,14,16,18H2,2H3,(H,30,35)/t22-/m1/s1
• InChIKey: HNPPNJKPDNDWDZ-JOCHJYFZSA-N
• XLogP: 4.00
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide?

The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide (CID 130271713) is N-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide.

What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide?

The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide is C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)NCc4cccc(OC)c4)cc3)c3cnccc32)C1.

What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide?

The InChIKey is HNPPNJKPDNDWDZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-3-26(34)32-14-12-22(18-32)33-25-11-13-29-17-24(25)27(31-33)20-7-9-21(10-8-20)28(35)30-16-19-5-4-6-23(15-19)36-2/h3-11,13,15,17,22H,1,12,14,16,18H2,2H3,(H,30,35)/t22-/m1/s1.

What are the key properties of N-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide?

N-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide has a molecular weight of 481.56 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide is sourced from PubChem (CID 130271713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130271713 — identifiers, structure, computed properties (public domain)

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