(3S)-N-[3-[2-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S,4S)-4-fluoro-1-(4-iodo-6-morpholin-4-yl-2-pyridinyl)pyrrolidin-3-ol;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C60H78BF8IN10O8 — CID 158223147

About (3S)-N-[3-[2-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S,4S)-4-fluoro-1-(4-iodo-6-morpholin-4-yl-2-pyridinyl)pyrrolidin-3-ol;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3S)-N-[3-[2-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S,4S)-4-fluoro-1-(4-iodo-6-morpholin-4-yl-2-pyridinyl)pyrrolidin-3-ol;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 158223147) has the molecular formula C60H78BF8IN10O8 and a molecular weight of 1357.05 g/mol. Its IUPAC name is (3S)-N-[3-[2-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S,4S)-4-fluoro-1-(4-iodo-6-morpholin-4-yl-2-pyridinyl)pyrrolidin-3-ol;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[3-[2-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S,4S)-4-fluoro-1-(4-iodo-6-morpholin-4-yl-2-pyridinyl)pyrrolidin-3-ol;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• PubChem CID: 158223147
• Molecular Formula: C60H78BF8IN10O8
• Molecular Weight: 1357.05 g/mol
• Exact Mass: 1356.50
• IUPAC Name: (3S)-N-[3-[2-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S,4S)-4-fluoro-1-(4-iodo-6-morpholin-4-yl-2-pyridinyl)pyrrolidin-3-ol;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• SMILES: Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N2CCOCC2)nc(N2C[C@H](O)[C@@H](F)C2)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.O[C@H]1CN(c2cc(I)cc(N3CCOCC3)n2)C[C@@H]1F
• InChI: InChI=1S/C27H33F4N5O3.C20H28BF3N2O3.C13H17FIN3O2/c1-17-2-3-20(32-26(38)35-5-4-18(14-35)13-27(29,30)31)12-21(17)19-10-24(34-6-8-39-9-7-34)33-25(11-19)36-15-22(28)23(37)16-36;1-13-6-7-15(10-16(13)21-28-18(2,3)19(4,5)29-21)25-17(27)26-9-8-14(12-26)11-20(22,23)24;14-10-7-18(8-11(10)19)13-6-9(15)5-12(16-13)17-1-3-20-4-2-17/h2-3,10-12,18,22-23,37H,4-9,13-16H2,1H3,(H,32,38);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);5-6,10-11,19H,1-4,7-8H2/t18-,22-,23-;14-;10-,11-/m000/s1
• InChIKey: GDMIHNYVTIQOTC-HUKDWQPYSA-N
• XLogP: 9.36
• TPSA: 180.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.05
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S,4S)-4-fluoro-1-(4-iodo-6-morpholin-4-yl-2-pyridinyl)pyrrolidin-3-ol;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The IUPAC name of (3S)-N-[3-[2-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S,4S)-4-fluoro-1-(4-iodo-6-morpholin-4-yl-2-pyridinyl)pyrrolidin-3-ol;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 158223147) is (3S)-N-[3-[2-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S,4S)-4-fluoro-1-(4-iodo-6-morpholin-4-yl-2-pyridinyl)pyrrolidin-3-ol;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for (3S)-N-[3-[2-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S,4S)-4-fluoro-1-(4-iodo-6-morpholin-4-yl-2-pyridinyl)pyrrolidin-3-ol;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The canonical SMILES for (3S)-N-[3-[2-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S,4S)-4-fluoro-1-(4-iodo-6-morpholin-4-yl-2-pyridinyl)pyrrolidin-3-ol;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N2CCOCC2)nc(N2C[C@H](O)[C@@H](F)C2)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.O[C@H]1CN(c2cc(I)cc(N3CCOCC3)n2)C[C@@H]1F.

What is the InChIKey of (3S)-N-[3-[2-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S,4S)-4-fluoro-1-(4-iodo-6-morpholin-4-yl-2-pyridinyl)pyrrolidin-3-ol;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The InChIKey is GDMIHNYVTIQOTC-HUKDWQPYSA-N. The full InChI is InChI=1S/C27H33F4N5O3.C20H28BF3N2O3.C13H17FIN3O2/c1-17-2-3-20(32-26(38)35-5-4-18(14-35)13-27(29,30)31)12-21(17)19-10-24(34-6-8-39-9-7-34)33-25(11-19)36-15-22(28)23(37)16-36;1-13-6-7-15(10-16(13)21-28-18(2,3)19(4,5)29-21)25-17(27)26-9-8-14(12-26)11-20(22,23)24;14-10-7-18(8-11(10)19)13-6-9(15)5-12(16-13)17-1-3-20-4-2-17/h2-3,10-12,18,22-23,37H,4-9,13-16H2,1H3,(H,32,38);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);5-6,10-11,19H,1-4,7-8H2/t18-,22-,23-;14-;10-,11-/m000/s1.

What are the key properties of (3S)-N-[3-[2-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S,4S)-4-fluoro-1-(4-iodo-6-morpholin-4-yl-2-pyridinyl)pyrrolidin-3-ol;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

(3S)-N-[3-[2-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S,4S)-4-fluoro-1-(4-iodo-6-morpholin-4-yl-2-pyridinyl)pyrrolidin-3-ol;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 1357.05 g/mol, XLogP of 9.36, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-[2-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S,4S)-4-fluoro-1-(4-iodo-6-morpholin-4-yl-2-pyridinyl)pyrrolidin-3-ol;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 158223147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).