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

C22H19F2N7O3 — CID 166129570

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

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate (PubChem CID 166129570) has the molecular formula C22H19F2N7O3 and a molecular weight of 467.44 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate
• PubChem CID: 166129570
• Molecular Formula: C22H19F2N7O3
• Molecular Weight: 467.44 g/mol
• Exact Mass: 467.15
• IUPAC Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(C#N)CC3)cn2)cnn1C)c1cc(F)cnc1F
• InChI: InChI=1S/C22H19F2N7O3/c1-12(15-7-13(23)8-27-18(15)24)34-21(33)30-19-16(10-28-31(19)2)17-4-3-14(9-26-17)29-20(32)22(11-25)5-6-22/h3-4,7-10,12H,5-6H2,1-2H3,(H,29,32)(H,30,33)/t12-/m1/s1
• InChIKey: IAEMIKZATQVTPE-GFCCVEGCSA-N
• XLogP: 3.71
• TPSA: 134.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.44
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate?

The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate (CID 166129570) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate.

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

The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(C#N)CC3)cn2)cnn1C)c1cc(F)cnc1F.

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

The InChIKey is IAEMIKZATQVTPE-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H19F2N7O3/c1-12(15-7-13(23)8-27-18(15)24)34-21(33)30-19-16(10-28-31(19)2)17-4-3-14(9-26-17)29-20(32)22(11-25)5-6-22/h3-4,7-10,12H,5-6H2,1-2H3,(H,29,32)(H,30,33)/t12-/m1/s1.

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

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate has a molecular weight of 467.44 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate is sourced from PubChem (CID 166129570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).