N-[5-[5-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide

C21H21F2N9O — CID 170731024

About N-[5-[5-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide

N-[5-[5-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide (PubChem CID 170731024) has the molecular formula C21H21F2N9O and a molecular weight of 453.46 g/mol. Its IUPAC name is N-[5-[5-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[5-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
• PubChem CID: 170731024
• Molecular Formula: C21H21F2N9O
• Molecular Weight: 453.46 g/mol
• Exact Mass: 453.18
• IUPAC Name: N-[5-[5-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1cc(Nc2ccnc(C(C)(F)F)n2)c(-c2cc3n(n2)CCN(CC#N)C3)cn1
• InChI: InChI=1S/C21H21F2N9O/c1-13(33)27-19-10-16(28-18-3-5-25-20(29-18)21(2,22)23)15(11-26-19)17-9-14-12-31(6-4-24)7-8-32(14)30-17/h3,5,9-11H,6-8,12H2,1-2H3,(H2,25,26,27,28,29,33)
• InChIKey: RJLATDBFSRJVQR-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 124.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.46
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?

The IUPAC name of N-[5-[5-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide (CID 170731024) is N-[5-[5-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide.

What is the SMILES notation for N-[5-[5-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?

The canonical SMILES for N-[5-[5-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide is CC(=O)Nc1cc(Nc2ccnc(C(C)(F)F)n2)c(-c2cc3n(n2)CCN(CC#N)C3)cn1.

What is the InChIKey of N-[5-[5-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?

The InChIKey is RJLATDBFSRJVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N9O/c1-13(33)27-19-10-16(28-18-3-5-25-20(29-18)21(2,22)23)15(11-26-19)17-9-14-12-31(6-4-24)7-8-32(14)30-17/h3,5,9-11H,6-8,12H2,1-2H3,(H2,25,26,27,28,29,33).

What are the key properties of N-[5-[5-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?

N-[5-[5-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide has a molecular weight of 453.46 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 170731024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).