1-[(3S)-3-[7-acetyl-4-amino-3-[2-(3-cyclopropylpyrazolo[1,5-a]pyridin-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C27H25N7O2 — CID 176747025

About 1-[(3S)-3-[7-acetyl-4-amino-3-[2-(3-cyclopropylpyrazolo[1,5-a]pyridin-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[7-acetyl-4-amino-3-[2-(3-cyclopropylpyrazolo[1,5-a]pyridin-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 176747025) has the molecular formula C27H25N7O2 and a molecular weight of 479.54 g/mol. Its IUPAC name is 1-[(3S)-3-[7-acetyl-4-amino-3-[2-(3-cyclopropylpyrazolo[1,5-a]pyridin-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[7-acetyl-4-amino-3-[2-(3-cyclopropylpyrazolo[1,5-a]pyridin-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 176747025
• Molecular Formula: C27H25N7O2
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.21
• IUPAC Name: 1-[(3S)-3-[7-acetyl-4-amino-3-[2-(3-cyclopropylpyrazolo[1,5-a]pyridin-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H](n2nc(C#Cc3ccc4c(C5CC5)cnn4c3)c3c(N)ncc(C(C)=O)c32)C1
• InChI: InChI=1S/C27H25N7O2/c1-3-24(36)32-11-10-19(15-32)34-26-20(16(2)35)12-29-27(28)25(26)22(31-34)8-4-17-5-9-23-21(18-6-7-18)13-30-33(23)14-17/h3,5,9,12-14,18-19H,1,6-7,10-11,15H2,2H3,(H2,28,29)/t19-/m0/s1
• InChIKey: PTEAIGCOFJLCMO-IBGZPJMESA-N
• XLogP: 3.10
• TPSA: 111.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 1-[(3S)-3-[7-acetyl-4-amino-3-[2-(3-cyclopropylpyrazolo[1,5-a]pyridin-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[7-acetyl-4-amino-3-[2-(3-cyclopropylpyrazolo[1,5-a]pyridin-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 176747025) is 1-[(3S)-3-[7-acetyl-4-amino-3-[2-(3-cyclopropylpyrazolo[1,5-a]pyridin-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-3-[7-acetyl-4-amino-3-[2-(3-cyclopropylpyrazolo[1,5-a]pyridin-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-3-[7-acetyl-4-amino-3-[2-(3-cyclopropylpyrazolo[1,5-a]pyridin-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](n2nc(C#Cc3ccc4c(C5CC5)cnn4c3)c3c(N)ncc(C(C)=O)c32)C1.

What is the InChIKey of 1-[(3S)-3-[7-acetyl-4-amino-3-[2-(3-cyclopropylpyrazolo[1,5-a]pyridin-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is PTEAIGCOFJLCMO-IBGZPJMESA-N. The full InChI is InChI=1S/C27H25N7O2/c1-3-24(36)32-11-10-19(15-32)34-26-20(16(2)35)12-29-27(28)25(26)22(31-34)8-4-17-5-9-23-21(18-6-7-18)13-30-33(23)14-17/h3,5,9,12-14,18-19H,1,6-7,10-11,15H2,2H3,(H2,28,29)/t19-/m0/s1.

What are the key properties of 1-[(3S)-3-[7-acetyl-4-amino-3-[2-(3-cyclopropylpyrazolo[1,5-a]pyridin-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3S)-3-[7-acetyl-4-amino-3-[2-(3-cyclopropylpyrazolo[1,5-a]pyridin-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 479.54 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[7-acetyl-4-amino-3-[2-(3-cyclopropylpyrazolo[1,5-a]pyridin-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176747025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).