2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile

C21H19FN8 — CID 155404852

About 2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile

2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile (PubChem CID 155404852) has the molecular formula C21H19FN8 and a molecular weight of 402.44 g/mol. Its IUPAC name is 2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile
• PubChem CID: 155404852
• Molecular Formula: C21H19FN8
• Molecular Weight: 402.44 g/mol
• Exact Mass: 402.17
• IUPAC Name: 2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile
• SMILES: N#Cc1cnc(N2Cc3cn[nH]c3C2)nc1N1C[C@@H]2C[C@H]1CN2c1cccc(F)c1
• InChI: InChI=1S/C21H19FN8/c22-15-2-1-3-16(4-15)29-10-18-5-17(29)11-30(18)20-13(6-23)7-24-21(26-20)28-9-14-8-25-27-19(14)12-28/h1-4,7-8,17-18H,5,9-12H2,(H,25,27)/t17-,18-/m0/s1
• InChIKey: SKNVDLZUZJXRRZ-ROUUACIJSA-N
• XLogP: 2.20
• TPSA: 87.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.44
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile (CID 155404852) is 2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile is N#Cc1cnc(N2Cc3cn[nH]c3C2)nc1N1C[C@@H]2C[C@H]1CN2c1cccc(F)c1.

What is the InChIKey of 2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile?

The InChIKey is SKNVDLZUZJXRRZ-ROUUACIJSA-N. The full InChI is InChI=1S/C21H19FN8/c22-15-2-1-3-16(4-15)29-10-18-5-17(29)11-30(18)20-13(6-23)7-24-21(26-20)28-9-14-8-25-27-19(14)12-28/h1-4,7-8,17-18H,5,9-12H2,(H,25,27)/t17-,18-/m0/s1.

What are the key properties of 2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile?

2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile has a molecular weight of 402.44 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155404852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).