(3R)-N-[3-[2-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4,4-difluoro-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

C60H79BF7IN10O8 — CID 159491473

About (3R)-N-[3-[2-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4,4-difluoro-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

(3R)-N-[3-[2-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4,4-difluoro-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 159491473) has the molecular formula C60H79BF7IN10O8 and a molecular weight of 1339.06 g/mol. Its IUPAC name is (3R)-N-[3-[2-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4,4-difluoro-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: (3R)-N-[3-[2-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4,4-difluoro-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: 159491473
• Molecular Formula: C60H79BF7IN10O8
• Molecular Weight: 1339.06 g/mol
• Exact Mass: 1338.51
• IUPAC Name: (3R)-N-[3-[2-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4,4-difluoro-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: CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N4CCOCC4)nc(N4CC(O)C(F)(F)C4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.OC1CN(c2cc(I)cc(N3CCOCC3)n2)CC1(F)F
• InChI: InChI=1S/C27H35F2N5O3.C20H28BF3N2O3.C13H16F2IN3O2/c1-3-19-6-7-33(15-19)26(36)30-21-5-4-18(2)22(14-21)20-12-24(32-8-10-37-11-9-32)31-25(13-20)34-16-23(35)27(28,29)17-34;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;14-13(15)8-19(7-10(13)20)12-6-9(16)5-11(17-12)18-1-3-21-4-2-18/h4-5,12-14,19,23,35H,3,6-11,15-17H2,1-2H3,(H,30,36);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);5-6,10,20H,1-4,7-8H2/t19-,23?;14-;/m10./s1
• InChIKey: LYFZSNDYAPGODQ-NHMHGJLUSA-N
• XLogP: 9.41
• TPSA: 180.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.06
LogP ≤ 5	9.41
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 (3R)-N-[3-[2-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4,4-difluoro-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 (3R)-N-[3-[2-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4,4-difluoro-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 159491473) is (3R)-N-[3-[2-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4,4-difluoro-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 (3R)-N-[3-[2-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4,4-difluoro-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 (3R)-N-[3-[2-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4,4-difluoro-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 CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N4CCOCC4)nc(N4CC(O)C(F)(F)C4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.OC1CN(c2cc(I)cc(N3CCOCC3)n2)CC1(F)F.

What is the InChIKey of (3R)-N-[3-[2-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4,4-difluoro-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 LYFZSNDYAPGODQ-NHMHGJLUSA-N. The full InChI is InChI=1S/C27H35F2N5O3.C20H28BF3N2O3.C13H16F2IN3O2/c1-3-19-6-7-33(15-19)26(36)30-21-5-4-18(2)22(14-21)20-12-24(32-8-10-37-11-9-32)31-25(13-20)34-16-23(35)27(28,29)17-34;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;14-13(15)8-19(7-10(13)20)12-6-9(16)5-11(17-12)18-1-3-21-4-2-18/h4-5,12-14,19,23,35H,3,6-11,15-17H2,1-2H3,(H,30,36);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);5-6,10,20H,1-4,7-8H2/t19-,23?;14-;/m10./s1.

What are the key properties of (3R)-N-[3-[2-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4,4-difluoro-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?

(3R)-N-[3-[2-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4,4-difluoro-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 1339.06 g/mol, XLogP of 9.41, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-[2-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4,4-difluoro-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 159491473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).