(3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(3R)-oxan-3-yl]amino]-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-yl-N-[(3R)-oxan-3-yl]pyridin-2-amine;(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;sulfane

C62H89BF3IN10O8S — CID 158867339

About (3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(3R)-oxan-3-yl]amino]-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-yl-N-[(3R)-oxan-3-yl]pyridin-2-amine;(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;sulfane

(3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(3R)-oxan-3-yl]amino]-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-yl-N-[(3R)-oxan-3-yl]pyridin-2-amine;(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;sulfane (PubChem CID 158867339) has the molecular formula C62H89BF3IN10O8S and a molecular weight of 1329.23 g/mol. Its IUPAC name is (3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(3R)-oxan-3-yl]amino]-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-yl-N-[(3R)-oxan-3-yl]pyridin-2-amine;(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;sulfane.

Molecular Properties

• Compound Name: (3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(3R)-oxan-3-yl]amino]-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-yl-N-[(3R)-oxan-3-yl]pyridin-2-amine;(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;sulfane
• PubChem CID: 158867339
• Molecular Formula: C62H89BF3IN10O8S
• Molecular Weight: 1329.23 g/mol
• Exact Mass: 1328.57
• IUPAC Name: (3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(3R)-oxan-3-yl]amino]-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-yl-N-[(3R)-oxan-3-yl]pyridin-2-amine;(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;sulfane
• SMILES: CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N[C@@H]4CCCOC4)nc(N4CCOCC4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Ic1cc(N[C@@H]2CCCOC2)nc(N2CCOCC2)c1.S
• InChI: InChI=1S/C28H39N5O3.C20H28BF3N2O3.C14H20IN3O2.H2S/c1-3-21-8-9-33(18-21)28(34)30-23-7-6-20(2)25(17-23)22-15-26(29-24-5-4-12-36-19-24)31-27(16-22)32-10-13-35-14-11-32;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;15-11-8-13(16-12-2-1-5-20-10-12)17-14(9-11)18-3-6-19-7-4-18;/h6-7,15-17,21,24H,3-5,8-14,18-19H2,1-2H3,(H,29,31)(H,30,34);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);8-9,12H,1-7,10H2,(H,16,17);1H2/t21-,24-;14-;12-;/m101./s1
• InChIKey: JBKFITCMQVLUQX-BCDZGRFGSA-N
• XLogP: 11.08
• TPSA: 176.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1329.23
LogP ≤ 5	11.08
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)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(3R)-oxan-3-yl]amino]-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-yl-N-[(3R)-oxan-3-yl]pyridin-2-amine;(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;sulfane?

The IUPAC name of (3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(3R)-oxan-3-yl]amino]-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-yl-N-[(3R)-oxan-3-yl]pyridin-2-amine;(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;sulfane (CID 158867339) is (3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(3R)-oxan-3-yl]amino]-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-yl-N-[(3R)-oxan-3-yl]pyridin-2-amine;(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;sulfane.

What is the SMILES notation for (3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(3R)-oxan-3-yl]amino]-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-yl-N-[(3R)-oxan-3-yl]pyridin-2-amine;(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;sulfane?

The canonical SMILES for (3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(3R)-oxan-3-yl]amino]-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-yl-N-[(3R)-oxan-3-yl]pyridin-2-amine;(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;sulfane is CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N[C@@H]4CCCOC4)nc(N4CCOCC4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Ic1cc(N[C@@H]2CCCOC2)nc(N2CCOCC2)c1.S.

What is the InChIKey of (3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(3R)-oxan-3-yl]amino]-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-yl-N-[(3R)-oxan-3-yl]pyridin-2-amine;(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;sulfane?

The InChIKey is JBKFITCMQVLUQX-BCDZGRFGSA-N. The full InChI is InChI=1S/C28H39N5O3.C20H28BF3N2O3.C14H20IN3O2.H2S/c1-3-21-8-9-33(18-21)28(34)30-23-7-6-20(2)25(17-23)22-15-26(29-24-5-4-12-36-19-24)31-27(16-22)32-10-13-35-14-11-32;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;15-11-8-13(16-12-2-1-5-20-10-12)17-14(9-11)18-3-6-19-7-4-18;/h6-7,15-17,21,24H,3-5,8-14,18-19H2,1-2H3,(H,29,31)(H,30,34);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);8-9,12H,1-7,10H2,(H,16,17);1H2/t21-,24-;14-;12-;/m101./s1.

What are the key properties of (3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(3R)-oxan-3-yl]amino]-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-yl-N-[(3R)-oxan-3-yl]pyridin-2-amine;(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;sulfane?

(3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(3R)-oxan-3-yl]amino]-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-yl-N-[(3R)-oxan-3-yl]pyridin-2-amine;(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;sulfane has a molecular weight of 1329.23 g/mol, XLogP of 11.08, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(3R)-oxan-3-yl]amino]-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-yl-N-[(3R)-oxan-3-yl]pyridin-2-amine;(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;sulfane is sourced from PubChem (CID 158867339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).