4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide

C27H21FN6OS — CID 172555289

About 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide

4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide (PubChem CID 172555289) has the molecular formula C27H21FN6OS and a molecular weight of 496.57 g/mol. Its IUPAC name is 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
• PubChem CID: 172555289
• Molecular Formula: C27H21FN6OS
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.15
• IUPAC Name: 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
• SMILES: Cn1ncc2c(N)nc3cc(F)c(C(=O)N(Cc4ccc(C#Cc5ccsc5)cn4)C4CC4)cc3c21
• InChI: InChI=1S/C27H21FN6OS/c1-33-25-21-10-20(23(28)11-24(21)32-26(29)22(25)13-31-33)27(35)34(19-6-7-19)14-18-5-4-16(12-30-18)2-3-17-8-9-36-15-17/h4-5,8-13,15,19H,6-7,14H2,1H3,(H2,29,32)
• InChIKey: GPSWITOYHXVBLL-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?

The IUPAC name of 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide (CID 172555289) is 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide.

What is the SMILES notation for 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?

The canonical SMILES for 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide is Cn1ncc2c(N)nc3cc(F)c(C(=O)N(Cc4ccc(C#Cc5ccsc5)cn4)C4CC4)cc3c21.

What is the InChIKey of 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?

The InChIKey is GPSWITOYHXVBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN6OS/c1-33-25-21-10-20(23(28)11-24(21)32-26(29)22(25)13-31-33)27(35)34(19-6-7-19)14-18-5-4-16(12-30-18)2-3-17-8-9-36-15-17/h4-5,8-13,15,19H,6-7,14H2,1H3,(H2,29,32).

What are the key properties of 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?

4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide has a molecular weight of 496.57 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide is sourced from PubChem (CID 172555289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).