[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate

C21H18F2N8O3 — CID 166509787

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate (PubChem CID 166509787) has the molecular formula C21H18F2N8O3 and a molecular weight of 468.42 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate
• PubChem CID: 166509787
• Molecular Formula: C21H18F2N8O3
• Molecular Weight: 468.42 g/mol
• Exact Mass: 468.15
• IUPAC Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ncc(NC(=O)[C@@H]3C[C@H]3C#N)cn2)cnn1C)c1cc(F)cnc1F
• InChI: InChI=1S/C21H18F2N8O3/c1-10(14-4-12(22)6-25-17(14)23)34-21(33)30-19-16(9-28-31(19)2)18-26-7-13(8-27-18)29-20(32)15-3-11(15)5-24/h4,6-11,15H,3H2,1-2H3,(H,29,32)(H,30,33)/t10-,11+,15-/m1/s1
• InChIKey: XMFPFADLBPFFSJ-JRPNMDOOSA-N
• XLogP: 2.96
• TPSA: 147.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.42
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate?

The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate (CID 166509787) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate.

What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate?

The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ncc(NC(=O)[C@@H]3C[C@H]3C#N)cn2)cnn1C)c1cc(F)cnc1F.

What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate?

The InChIKey is XMFPFADLBPFFSJ-JRPNMDOOSA-N. The full InChI is InChI=1S/C21H18F2N8O3/c1-10(14-4-12(22)6-25-17(14)23)34-21(33)30-19-16(9-28-31(19)2)18-26-7-13(8-27-18)29-20(32)15-3-11(15)5-24/h4,6-11,15H,3H2,1-2H3,(H,29,32)(H,30,33)/t10-,11+,15-/m1/s1.

What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate?

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate has a molecular weight of 468.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate is sourced from PubChem (CID 166509787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).