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

C76H110BF4I2N13O10S — CID 157387688

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

(3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-ylamino)-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;4-iodo-6-morpholin-4-yl-N-(oxan-4-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;oxan-4-amine;sulfane (PubChem CID 157387688) has the molecular formula C76H110BF4I2N13O10S and a molecular weight of 1738.48 g/mol. Its IUPAC name is (3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-ylamino)-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;4-iodo-6-morpholin-4-yl-N-(oxan-4-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;oxan-4-amine;sulfane.

Molecular Properties

• Compound Name: (3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-ylamino)-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;4-iodo-6-morpholin-4-yl-N-(oxan-4-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;oxan-4-amine;sulfane
• PubChem CID: 157387688
• Molecular Formula: C76H110BF4I2N13O10S
• Molecular Weight: 1738.48 g/mol
• Exact Mass: 1737.63
• IUPAC Name: (3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-ylamino)-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;4-iodo-6-morpholin-4-yl-N-(oxan-4-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;oxan-4-amine;sulfane
• SMILES: CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(NC4CCOCC4)nc(N4CCOCC4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Fc1cc(I)cc(N2CCOCC2)n1.Ic1cc(NC2CCOCC2)nc(N2CCOCC2)c1.NC1CCOCC1.S
• InChI: InChI=1S/C28H39N5O3.C20H28BF3N2O3.C14H20IN3O2.C9H10FIN2O.C5H11NO.H2S/c1-3-21-6-9-33(19-21)28(34)30-24-5-4-20(2)25(18-24)22-16-26(29-23-7-12-35-13-8-23)31-27(17-22)32-10-14-36-15-11-32;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;15-11-9-13(16-12-1-5-19-6-2-12)17-14(10-11)18-3-7-20-8-4-18;10-8-5-7(11)6-9(12-8)13-1-3-14-4-2-13;6-5-1-3-7-4-2-5;/h4-5,16-18,21,23H,3,6-15,19H2,1-2H3,(H,29,31)(H,30,34);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);9-10,12H,1-8H2,(H,16,17);5-6H,1-4H2;5H,1-4,6H2;1H2/t21-;14-;;;;/m10..../s1
• InChIKey: BLPURQRCCLFMOH-ALZZMKLFSA-N
• XLogP: 12.86
• TPSA: 236.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1738.48
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(oxan-4-ylamino)-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;4-iodo-6-morpholin-4-yl-N-(oxan-4-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;oxan-4-amine;sulfane?

The IUPAC name of (3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-ylamino)-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;4-iodo-6-morpholin-4-yl-N-(oxan-4-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;oxan-4-amine;sulfane (CID 157387688) is (3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-ylamino)-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;4-iodo-6-morpholin-4-yl-N-(oxan-4-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;oxan-4-amine;sulfane.

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

The canonical SMILES for (3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-ylamino)-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;4-iodo-6-morpholin-4-yl-N-(oxan-4-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;oxan-4-amine;sulfane is CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(NC4CCOCC4)nc(N4CCOCC4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Fc1cc(I)cc(N2CCOCC2)n1.Ic1cc(NC2CCOCC2)nc(N2CCOCC2)c1.NC1CCOCC1.S.

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

The InChIKey is BLPURQRCCLFMOH-ALZZMKLFSA-N. The full InChI is InChI=1S/C28H39N5O3.C20H28BF3N2O3.C14H20IN3O2.C9H10FIN2O.C5H11NO.H2S/c1-3-21-6-9-33(19-21)28(34)30-24-5-4-20(2)25(18-24)22-16-26(29-23-7-12-35-13-8-23)31-27(17-22)32-10-14-36-15-11-32;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;15-11-9-13(16-12-1-5-19-6-2-12)17-14(10-11)18-3-7-20-8-4-18;10-8-5-7(11)6-9(12-8)13-1-3-14-4-2-13;6-5-1-3-7-4-2-5;/h4-5,16-18,21,23H,3,6-15,19H2,1-2H3,(H,29,31)(H,30,34);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);9-10,12H,1-8H2,(H,16,17);5-6H,1-4H2;5H,1-4,6H2;1H2/t21-;14-;;;;/m10..../s1.

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

(3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-ylamino)-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;4-iodo-6-morpholin-4-yl-N-(oxan-4-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;oxan-4-amine;sulfane has a molecular weight of 1738.48 g/mol, XLogP of 12.86, 13 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-ylamino)-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;4-iodo-6-morpholin-4-yl-N-(oxan-4-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;oxan-4-amine;sulfane is sourced from PubChem (CID 157387688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).