ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate;ethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate

C31H41F2IN6O5 — CID 162122748

About ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate;ethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate

ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate;ethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate (PubChem CID 162122748) has the molecular formula C31H41F2IN6O5 and a molecular weight of 742.61 g/mol. Its IUPAC name is ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate;ethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate;ethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate
• PubChem CID: 162122748
• Molecular Formula: C31H41F2IN6O5
• Molecular Weight: 742.61 g/mol
• Exact Mass: 742.22
• IUPAC Name: ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate;ethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate
• SMILES: CCOC(=O)c1cc(C(O)c2ccc(N3CC4C(C3)C4(F)F)nc2CC)nn1C(C)C.CCOC(=O)c1cc(I)nn1C(C)C
• InChI: InChI=1S/C22H28F2N4O3.C9H13IN2O2/c1-5-16-13(7-8-19(25-16)27-10-14-15(11-27)22(14,23)24)20(29)17-9-18(21(30)31-6-2)28(26-17)12(3)4;1-4-14-9(13)7-5-8(10)11-12(7)6(2)3/h7-9,12,14-15,20,29H,5-6,10-11H2,1-4H3;5-6H,4H2,1-3H3
• InChIKey: ZHPYJWDWMIMPIA-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 124.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.61
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate;ethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate?

The IUPAC name of ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate;ethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate (CID 162122748) is ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate;ethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate.

What is the SMILES notation for ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate;ethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate?

The canonical SMILES for ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate;ethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate is CCOC(=O)c1cc(C(O)c2ccc(N3CC4C(C3)C4(F)F)nc2CC)nn1C(C)C.CCOC(=O)c1cc(I)nn1C(C)C.

What is the InChIKey of ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate;ethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate?

The InChIKey is ZHPYJWDWMIMPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O3.C9H13IN2O2/c1-5-16-13(7-8-19(25-16)27-10-14-15(11-27)22(14,23)24)20(29)17-9-18(21(30)31-6-2)28(26-17)12(3)4;1-4-14-9(13)7-5-8(10)11-12(7)6(2)3/h7-9,12,14-15,20,29H,5-6,10-11H2,1-4H3;5-6H,4H2,1-3H3.

What are the key properties of ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate;ethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate?

ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate;ethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate has a molecular weight of 742.61 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate;ethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 162122748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).