3-[(2R,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]propan-1-one;3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]propan-1-one;iodoethane

C48H49F2IN10O2S2 — CID 158844079

About 3-[(2R,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]propan-1-one;3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]propan-1-one;iodoethane

3-[(2R,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]propan-1-one;3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]propan-1-one;iodoethane (PubChem CID 158844079) has the molecular formula C48H49F2IN10O2S2 and a molecular weight of 1027.02 g/mol. Its IUPAC name is 3-[(2R,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]propan-1-one;3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]propan-1-one;iodoethane.

Molecular Properties

• Compound Name: 3-[(2R,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]propan-1-one;3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]propan-1-one;iodoethane
• PubChem CID: 158844079
• Molecular Formula: C48H49F2IN10O2S2
• Molecular Weight: 1027.02 g/mol
• Exact Mass: 1026.25
• IUPAC Name: 3-[(2R,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]propan-1-one;3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]propan-1-one;iodoethane
• SMILES: CCI.CCN1C[C@@H](F)C[C@H]1CCC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1.O=C(CC[C@@H]1C[C@H](F)CN1)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1
• InChI: InChI=1S/C24H24FN5OS.C22H20FN5OS.C2H5I/c1-2-29-15-17(25)13-18(29)5-6-22(31)16-7-9-26-21(12-16)19-14-27-30-10-8-20(28-24(19)30)23-4-3-11-32-23;23-15-11-16(25-12-15)3-4-20(29)14-5-7-24-19(10-14)17-13-26-28-8-6-18(27-22(17)28)21-2-1-9-30-21;1-2-3/h3-4,7-12,14,17-18H,2,5-6,13,15H2,1H3;1-2,5-10,13,15-16,25H,3-4,11-12H2;2H2,1H3/t17-,18+;15-,16+;/m00./s1
• InChIKey: IYPKEDFZIIQJHE-NIZOXMSUSA-N
• XLogP: 10.54
• TPSA: 135.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.02
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]propan-1-one;3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]propan-1-one;iodoethane?

The IUPAC name of 3-[(2R,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]propan-1-one;3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]propan-1-one;iodoethane (CID 158844079) is 3-[(2R,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]propan-1-one;3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]propan-1-one;iodoethane.

What is the SMILES notation for 3-[(2R,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]propan-1-one;3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]propan-1-one;iodoethane?

The canonical SMILES for 3-[(2R,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]propan-1-one;3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]propan-1-one;iodoethane is CCI.CCN1C[C@@H](F)C[C@H]1CCC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1.O=C(CC[C@@H]1C[C@H](F)CN1)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1.

What is the InChIKey of 3-[(2R,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]propan-1-one;3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]propan-1-one;iodoethane?

The InChIKey is IYPKEDFZIIQJHE-NIZOXMSUSA-N. The full InChI is InChI=1S/C24H24FN5OS.C22H20FN5OS.C2H5I/c1-2-29-15-17(25)13-18(29)5-6-22(31)16-7-9-26-21(12-16)19-14-27-30-10-8-20(28-24(19)30)23-4-3-11-32-23;23-15-11-16(25-12-15)3-4-20(29)14-5-7-24-19(10-14)17-13-26-28-8-6-18(27-22(17)28)21-2-1-9-30-21;1-2-3/h3-4,7-12,14,17-18H,2,5-6,13,15H2,1H3;1-2,5-10,13,15-16,25H,3-4,11-12H2;2H2,1H3/t17-,18+;15-,16+;/m00./s1.

What are the key properties of 3-[(2R,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]propan-1-one;3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]propan-1-one;iodoethane?

3-[(2R,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]propan-1-one;3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]propan-1-one;iodoethane has a molecular weight of 1027.02 g/mol, XLogP of 10.54, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]propan-1-one;3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]propan-1-one;iodoethane is sourced from PubChem (CID 158844079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).