N-[4-[4-amino-7-[1-(2-fluoro-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide

C33H33F2N9O3 — CID 169041290

About N-[4-[4-amino-7-[1-(2-fluoro-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide

N-[4-[4-amino-7-[1-(2-fluoro-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide (PubChem CID 169041290) has the molecular formula C33H33F2N9O3 and a molecular weight of 641.68 g/mol. Its IUPAC name is N-[4-[4-amino-7-[1-(2-fluoro-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-[1-(2-fluoro-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide
• PubChem CID: 169041290
• Molecular Formula: C33H33F2N9O3
• Molecular Weight: 641.68 g/mol
• Exact Mass: 641.27
• IUPAC Name: N-[4-[4-amino-7-[1-(2-fluoro-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide
• SMILES: CC(C)(F)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4c5n(n(-c6ccccn6)c4=O)CCC5)cc3F)c3c(N)ncnn23)CC1
• InChI: InChI=1S/C33H33F2N9O3/c1-33(2,35)32(47)41-14-10-19(11-15-41)25-17-22(28-29(36)38-18-39-43(25)28)21-9-8-20(16-23(21)34)40-30(45)27-24-6-5-13-42(24)44(31(27)46)26-7-3-4-12-37-26/h3-4,7-9,12,16-19H,5-6,10-11,13-15H2,1-2H3,(H,40,45)(H2,36,38,39)
• InChIKey: NLPZNJYKDQKJJK-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 145.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.68
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[1-(2-fluoro-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide?

The IUPAC name of N-[4-[4-amino-7-[1-(2-fluoro-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide (CID 169041290) is N-[4-[4-amino-7-[1-(2-fluoro-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide.

What is the SMILES notation for N-[4-[4-amino-7-[1-(2-fluoro-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide?

The canonical SMILES for N-[4-[4-amino-7-[1-(2-fluoro-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide is CC(C)(F)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4c5n(n(-c6ccccn6)c4=O)CCC5)cc3F)c3c(N)ncnn23)CC1.

What is the InChIKey of N-[4-[4-amino-7-[1-(2-fluoro-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide?

The InChIKey is NLPZNJYKDQKJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N9O3/c1-33(2,35)32(47)41-14-10-19(11-15-41)25-17-22(28-29(36)38-18-39-43(25)28)21-9-8-20(16-23(21)34)40-30(45)27-24-6-5-13-42(24)44(31(27)46)26-7-3-4-12-37-26/h3-4,7-9,12,16-19H,5-6,10-11,13-15H2,1-2H3,(H,40,45)(H2,36,38,39).

What are the key properties of N-[4-[4-amino-7-[1-(2-fluoro-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide?

N-[4-[4-amino-7-[1-(2-fluoro-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide has a molecular weight of 641.68 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-[1-(2-fluoro-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide is sourced from PubChem (CID 169041290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).