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

C29H26FN7O2 — CID 172549844

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

1-[(3S)-3-[4-amino-7-(cyclopropanecarbonyl)-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 172549844) has the molecular formula C29H26FN7O2 and a molecular weight of 523.57 g/mol. Its IUPAC name is 1-[(3S)-3-[4-amino-7-(cyclopropanecarbonyl)-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-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-[4-amino-7-(cyclopropanecarbonyl)-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 172549844
• Molecular Formula: C29H26FN7O2
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.21
• IUPAC Name: 1-[(3S)-3-[4-amino-7-(cyclopropanecarbonyl)-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-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#Cc3cc4ncn(C5CC5)c4cc3F)c3c(N)ncc(C(=O)C4CC4)c32)C1
• InChI: InChI=1S/C29H26FN7O2/c1-2-25(38)35-10-9-19(14-35)37-27-20(28(39)16-3-4-16)13-32-29(31)26(27)22(34-37)8-5-17-11-23-24(12-21(17)30)36(15-33-23)18-6-7-18/h2,11-13,15-16,18-19H,1,3-4,6-7,9-10,14H2,(H2,31,32)/t19-/m0/s1
• InChIKey: SPQDHLUXHUIWBR-IBGZPJMESA-N
• XLogP: 3.79
• TPSA: 111.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	3.79
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-[4-amino-7-(cyclopropanecarbonyl)-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-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-[4-amino-7-(cyclopropanecarbonyl)-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 172549844) is 1-[(3S)-3-[4-amino-7-(cyclopropanecarbonyl)-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-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-[4-amino-7-(cyclopropanecarbonyl)-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-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-[4-amino-7-(cyclopropanecarbonyl)-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-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#Cc3cc4ncn(C5CC5)c4cc3F)c3c(N)ncc(C(=O)C4CC4)c32)C1.

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

The InChIKey is SPQDHLUXHUIWBR-IBGZPJMESA-N. The full InChI is InChI=1S/C29H26FN7O2/c1-2-25(38)35-10-9-19(14-35)37-27-20(28(39)16-3-4-16)13-32-29(31)26(27)22(34-37)8-5-17-11-23-24(12-21(17)30)36(15-33-23)18-6-7-18/h2,11-13,15-16,18-19H,1,3-4,6-7,9-10,14H2,(H2,31,32)/t19-/m0/s1.

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

1-[(3S)-3-[4-amino-7-(cyclopropanecarbonyl)-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 523.57 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-amino-7-(cyclopropanecarbonyl)-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172549844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).