3-[4-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[4-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid

C49H57F6N7O7S2 — CID 160937945

About 3-[4-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[4-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid

3-[4-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[4-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 160937945) has the molecular formula C49H57F6N7O7S2 and a molecular weight of 1034.16 g/mol. Its IUPAC name is 3-[4-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[4-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[4-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
• PubChem CID: 160937945
• Molecular Formula: C49H57F6N7O7S2
• Molecular Weight: 1034.16 g/mol
• Exact Mass: 1033.37
• IUPAC Name: 3-[4-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[4-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
• SMILES: NCc1cc(N2CCC3(CC2)CC3)c(F)cn1.O=C(CCc1cc(N2CCC3(CC2)CC3)c(F)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C25H28F3N3O3S.C13H18FN3.C11H11F2NO4S/c26-17-1-4-20(5-2-17)35(33,34)31-16-18(27)13-23(31)24(32)6-3-19-14-22(21(28)15-29-19)30-11-9-25(7-8-25)10-12-30;14-11-9-16-10(8-15)7-12(11)17-5-3-13(1-2-13)4-6-17;12-7-1-3-9(4-2-7)19(17,18)14-6-8(13)5-10(14)11(15)16/h1-2,4-5,14-15,18,23H,3,6-13,16H2;7,9H,1-6,8,15H2;1-4,8,10H,5-6H2,(H,15,16)/t18-,23+;;8-,10+/m1.1/s1
• InChIKey: SUCVUHMZSADNNL-QOYNBMRRSA-N
• XLogP: 7.11
• TPSA: 187.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.16
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[4-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?

The IUPAC name of 3-[4-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[4-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 160937945) is 3-[4-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[4-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for 3-[4-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[4-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?

The canonical SMILES for 3-[4-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[4-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid is NCc1cc(N2CCC3(CC2)CC3)c(F)cn1.O=C(CCc1cc(N2CCC3(CC2)CC3)c(F)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 3-[4-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[4-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?

The InChIKey is SUCVUHMZSADNNL-QOYNBMRRSA-N. The full InChI is InChI=1S/C25H28F3N3O3S.C13H18FN3.C11H11F2NO4S/c26-17-1-4-20(5-2-17)35(33,34)31-16-18(27)13-23(31)24(32)6-3-19-14-22(21(28)15-29-19)30-11-9-25(7-8-25)10-12-30;14-11-9-16-10(8-15)7-12(11)17-5-3-13(1-2-13)4-6-17;12-7-1-3-9(4-2-7)19(17,18)14-6-8(13)5-10(14)11(15)16/h1-2,4-5,14-15,18,23H,3,6-13,16H2;7,9H,1-6,8,15H2;1-4,8,10H,5-6H2,(H,15,16)/t18-,23+;;8-,10+/m1.1/s1.

What are the key properties of 3-[4-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[4-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?

3-[4-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[4-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 1034.16 g/mol, XLogP of 7.11, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[4-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 160937945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).