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

C25H23N7O2 — CID 176747020

About 1-[(3S)-3-[7-acetyl-4-amino-3-[2-(1-methylbenzimidazol-5-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-(1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 176747020) has the molecular formula C25H23N7O2 and a molecular weight of 453.51 g/mol. Its IUPAC name is 1-[(3S)-3-[7-acetyl-4-amino-3-[2-(1-methylbenzimidazol-5-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-(1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 176747020
• Molecular Formula: C25H23N7O2
• Molecular Weight: 453.51 g/mol
• Exact Mass: 453.19
• IUPAC Name: 1-[(3S)-3-[7-acetyl-4-amino-3-[2-(1-methylbenzimidazol-5-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(c3)ncn4C)c3c(N)ncc(C(C)=O)c32)C1
• InChI: InChI=1S/C25H23N7O2/c1-4-22(34)31-10-9-17(13-31)32-24-18(15(2)33)12-27-25(26)23(24)19(29-32)7-5-16-6-8-21-20(11-16)28-14-30(21)3/h4,6,8,11-12,14,17H,1,9-10,13H2,2-3H3,(H2,26,27)/t17-/m0/s1
• InChIKey: WYNRXTZBQHLSFS-KRWDZBQOSA-N
• XLogP: 2.46
• TPSA: 111.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.51
LogP ≤ 5	2.46
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-(1-methylbenzimidazol-5-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-(1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 176747020) is 1-[(3S)-3-[7-acetyl-4-amino-3-[2-(1-methylbenzimidazol-5-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-(1-methylbenzimidazol-5-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-(1-methylbenzimidazol-5-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(c3)ncn4C)c3c(N)ncc(C(C)=O)c32)C1.

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

The InChIKey is WYNRXTZBQHLSFS-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H23N7O2/c1-4-22(34)31-10-9-17(13-31)32-24-18(15(2)33)12-27-25(26)23(24)19(29-32)7-5-16-6-8-21-20(11-16)28-14-30(21)3/h4,6,8,11-12,14,17H,1,9-10,13H2,2-3H3,(H2,26,27)/t17-/m0/s1.

What are the key properties of 1-[(3S)-3-[7-acetyl-4-amino-3-[2-(1-methylbenzimidazol-5-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-(1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 453.51 g/mol, XLogP of 2.46, 3 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-(1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176747020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).