(3R)-3-ethyl-N-[3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;[1-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]cyclobutyl]methanol;(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 158224485

About (3R)-3-ethyl-N-[3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;[1-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]cyclobutyl]methanol;(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-[3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;[1-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]cyclobutyl]methanol;(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 158224485) has the molecular formula C62H89BF3IN10O8S and a molecular weight of 1329.23 g/mol. Its IUPAC name is (3R)-3-ethyl-N-[3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;[1-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]cyclobutyl]methanol;(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-[3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;[1-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]cyclobutyl]methanol;(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: 158224485
• Molecular Formula: C62H89BF3IN10O8S
• Molecular Weight: 1329.23 g/mol
• Exact Mass: 1328.57
• IUPAC Name: (3R)-3-ethyl-N-[3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;[1-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]cyclobutyl]methanol;(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(NC4(CO)CCC4)nc(N4CCOCC4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.OCC1(Nc2cc(I)cc(N3CCOCC3)n2)CCC1.S
• InChI: InChI=1S/C28H39N5O3.C20H28BF3N2O3.C14H20IN3O2.H2S/c1-3-21-7-10-33(18-21)27(35)29-23-6-5-20(2)24(17-23)22-15-25(31-28(19-34)8-4-9-28)30-26(16-22)32-11-13-36-14-12-32;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;15-11-8-12(17-14(10-19)2-1-3-14)16-13(9-11)18-4-6-20-7-5-18;/h5-6,15-17,21,34H,3-4,7-14,18-19H2,1-2H3,(H,29,35)(H,30,31);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);8-9,19H,1-7,10H2,(H,16,17);1H2/t21-;14-;;/m10../s1
• InChIKey: GDQCLJCZRSGSEV-GQAVOXQYSA-N
• XLogP: 10.55
• TPSA: 198.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1329.23
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	6
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-[3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;[1-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]cyclobutyl]methanol;(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-[3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;[1-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]cyclobutyl]methanol;(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 158224485) is (3R)-3-ethyl-N-[3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;[1-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]cyclobutyl]methanol;(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-[3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;[1-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]cyclobutyl]methanol;(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-[3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;[1-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]cyclobutyl]methanol;(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(NC4(CO)CCC4)nc(N4CCOCC4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.OCC1(Nc2cc(I)cc(N3CCOCC3)n2)CCC1.S.

What is the InChIKey of (3R)-3-ethyl-N-[3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;[1-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]cyclobutyl]methanol;(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 GDQCLJCZRSGSEV-GQAVOXQYSA-N. The full InChI is InChI=1S/C28H39N5O3.C20H28BF3N2O3.C14H20IN3O2.H2S/c1-3-21-7-10-33(18-21)27(35)29-23-6-5-20(2)24(17-23)22-15-25(31-28(19-34)8-4-9-28)30-26(16-22)32-11-13-36-14-12-32;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;15-11-8-12(17-14(10-19)2-1-3-14)16-13(9-11)18-4-6-20-7-5-18;/h5-6,15-17,21,34H,3-4,7-14,18-19H2,1-2H3,(H,29,35)(H,30,31);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);8-9,19H,1-7,10H2,(H,16,17);1H2/t21-;14-;;/m10../s1.

What are the key properties of (3R)-3-ethyl-N-[3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;[1-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]cyclobutyl]methanol;(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-[3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;[1-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]cyclobutyl]methanol;(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 10.55, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-ethyl-N-[3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;[1-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]cyclobutyl]methanol;(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 158224485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).