N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide

C26H22FN7O2 — CID 155108791

About N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide

N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide (PubChem CID 155108791) has the molecular formula C26H22FN7O2 and a molecular weight of 483.51 g/mol. Its IUPAC name is N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide
• PubChem CID: 155108791
• Molecular Formula: C26H22FN7O2
• Molecular Weight: 483.51 g/mol
• Exact Mass: 483.18
• IUPAC Name: N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide
• SMILES: Cn1cc(-c2ccc(NC(=O)c3c4n(n(-c5ccccc5)c3=O)CCC4)c(F)c2)c2c(N)ncnc21
• InChI: InChI=1S/C26H22FN7O2/c1-32-13-17(21-23(28)29-14-30-24(21)32)15-9-10-19(18(27)12-15)31-25(35)22-20-8-5-11-33(20)34(26(22)36)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-14H,5,8,11H2,1H3,(H,31,35)(H2,28,29,30)
• InChIKey: KVYPFRZNZAEFMQ-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 112.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.51
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide?

The IUPAC name of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide (CID 155108791) is N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide.

What is the SMILES notation for N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide?

The canonical SMILES for N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide is Cn1cc(-c2ccc(NC(=O)c3c4n(n(-c5ccccc5)c3=O)CCC4)c(F)c2)c2c(N)ncnc21.

What is the InChIKey of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide?

The InChIKey is KVYPFRZNZAEFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN7O2/c1-32-13-17(21-23(28)29-14-30-24(21)32)15-9-10-19(18(27)12-15)31-25(35)22-20-8-5-11-33(20)34(26(22)36)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-14H,5,8,11H2,1H3,(H,31,35)(H2,28,29,30).

What are the key properties of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide?

N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide has a molecular weight of 483.51 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide is sourced from PubChem (CID 155108791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).