(1-aminocyclopropyl)methanol;2,6-difluoro-4-iodopyridine;(3R)-3-ethyl-N-[3-[2-[[1-(hydroxymethyl)cyclopropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;[1-[(6-fluoro-4-iodo-2-pyridinyl)amino]cyclopropyl]methanol;[1-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]cyclopropyl]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;morpholine;sulfane;hydrochloride

C82H116BClF6I3N15O11S — CID 157094980

About (1-aminocyclopropyl)methanol;2,6-difluoro-4-iodopyridine;(3R)-3-ethyl-N-[3-[2-[[1-(hydroxymethyl)cyclopropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;[1-[(6-fluoro-4-iodo-2-pyridinyl)amino]cyclopropyl]methanol;[1-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]cyclopropyl]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;morpholine;sulfane;hydrochloride

(1-aminocyclopropyl)methanol;2,6-difluoro-4-iodopyridine;(3R)-3-ethyl-N-[3-[2-[[1-(hydroxymethyl)cyclopropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;[1-[(6-fluoro-4-iodo-2-pyridinyl)amino]cyclopropyl]methanol;[1-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]cyclopropyl]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;morpholine;sulfane;hydrochloride (PubChem CID 157094980) has the molecular formula C82H116BClF6I3N15O11S and a molecular weight of 2060.96 g/mol. Its IUPAC name is (1-aminocyclopropyl)methanol;2,6-difluoro-4-iodopyridine;(3R)-3-ethyl-N-[3-[2-[[1-(hydroxymethyl)cyclopropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;[1-[(6-fluoro-4-iodo-2-pyridinyl)amino]cyclopropyl]methanol;[1-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]cyclopropyl]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;morpholine;sulfane;hydrochloride.

Molecular Properties

• Compound Name: (1-aminocyclopropyl)methanol;2,6-difluoro-4-iodopyridine;(3R)-3-ethyl-N-[3-[2-[[1-(hydroxymethyl)cyclopropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;[1-[(6-fluoro-4-iodo-2-pyridinyl)amino]cyclopropyl]methanol;[1-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]cyclopropyl]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;morpholine;sulfane;hydrochloride
• PubChem CID: 157094980
• Molecular Formula: C82H116BClF6I3N15O11S
• Molecular Weight: 2060.96 g/mol
• Exact Mass: 2059.55
• IUPAC Name: (1-aminocyclopropyl)methanol;2,6-difluoro-4-iodopyridine;(3R)-3-ethyl-N-[3-[2-[[1-(hydroxymethyl)cyclopropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;[1-[(6-fluoro-4-iodo-2-pyridinyl)amino]cyclopropyl]methanol;[1-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]cyclopropyl]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;morpholine;sulfane;hydrochloride
• SMILES: C1COCCN1.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(NC4(CO)CC4)nc(N4CCOCC4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Cl.Fc1cc(I)cc(F)n1.NC1(CO)CC1.OCC1(Nc2cc(I)cc(F)n2)CC1.OCC1(Nc2cc(I)cc(N3CCOCC3)n2)CC1.S
• InChI: InChI=1S/C27H37N5O3.C20H28BF3N2O3.C13H18IN3O2.C9H10FIN2O.C5H2F2IN.2C4H9NO.ClH.H2S/c1-3-20-6-9-32(17-20)26(34)28-22-5-4-19(2)23(16-22)21-14-24(30-27(18-33)7-8-27)29-25(15-21)31-10-12-35-13-11-31;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;14-10-7-11(16-13(9-18)1-2-13)15-12(8-10)17-3-5-19-6-4-17;10-7-3-6(11)4-8(12-7)13-9(5-14)1-2-9;6-4-1-3(8)2-5(7)9-4;1-3-6-4-2-5-1;5-4(3-6)1-2-4;;/h4-5,14-16,20,33H,3,6-13,17-18H2,1-2H3,(H,28,34)(H,29,30);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);7-8,18H,1-6,9H2,(H,15,16);3-4,14H,1-2,5H2,(H,12,13);1-2H;5H,1-4H2;6H,1-3,5H2;1H;1H2/t20-;14-;;;;;;;/m10......./s1
• InChIKey: BZZIMKZZECQIOG-OCBUXLLISA-N
• XLogP: 12.99
• TPSA: 323.93 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2060.96
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

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 (1-aminocyclopropyl)methanol;2,6-difluoro-4-iodopyridine;(3R)-3-ethyl-N-[3-[2-[[1-(hydroxymethyl)cyclopropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;[1-[(6-fluoro-4-iodo-2-pyridinyl)amino]cyclopropyl]methanol;[1-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]cyclopropyl]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;morpholine;sulfane;hydrochloride?

The IUPAC name of (1-aminocyclopropyl)methanol;2,6-difluoro-4-iodopyridine;(3R)-3-ethyl-N-[3-[2-[[1-(hydroxymethyl)cyclopropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;[1-[(6-fluoro-4-iodo-2-pyridinyl)amino]cyclopropyl]methanol;[1-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]cyclopropyl]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;morpholine;sulfane;hydrochloride (CID 157094980) is (1-aminocyclopropyl)methanol;2,6-difluoro-4-iodopyridine;(3R)-3-ethyl-N-[3-[2-[[1-(hydroxymethyl)cyclopropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;[1-[(6-fluoro-4-iodo-2-pyridinyl)amino]cyclopropyl]methanol;[1-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]cyclopropyl]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;morpholine;sulfane;hydrochloride.

What is the SMILES notation for (1-aminocyclopropyl)methanol;2,6-difluoro-4-iodopyridine;(3R)-3-ethyl-N-[3-[2-[[1-(hydroxymethyl)cyclopropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;[1-[(6-fluoro-4-iodo-2-pyridinyl)amino]cyclopropyl]methanol;[1-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]cyclopropyl]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;morpholine;sulfane;hydrochloride?

The canonical SMILES for (1-aminocyclopropyl)methanol;2,6-difluoro-4-iodopyridine;(3R)-3-ethyl-N-[3-[2-[[1-(hydroxymethyl)cyclopropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;[1-[(6-fluoro-4-iodo-2-pyridinyl)amino]cyclopropyl]methanol;[1-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]cyclopropyl]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;morpholine;sulfane;hydrochloride is C1COCCN1.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(NC4(CO)CC4)nc(N4CCOCC4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Cl.Fc1cc(I)cc(F)n1.NC1(CO)CC1.OCC1(Nc2cc(I)cc(F)n2)CC1.OCC1(Nc2cc(I)cc(N3CCOCC3)n2)CC1.S.

What is the InChIKey of (1-aminocyclopropyl)methanol;2,6-difluoro-4-iodopyridine;(3R)-3-ethyl-N-[3-[2-[[1-(hydroxymethyl)cyclopropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;[1-[(6-fluoro-4-iodo-2-pyridinyl)amino]cyclopropyl]methanol;[1-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]cyclopropyl]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;morpholine;sulfane;hydrochloride?

The InChIKey is BZZIMKZZECQIOG-OCBUXLLISA-N. The full InChI is InChI=1S/C27H37N5O3.C20H28BF3N2O3.C13H18IN3O2.C9H10FIN2O.C5H2F2IN.2C4H9NO.ClH.H2S/c1-3-20-6-9-32(17-20)26(34)28-22-5-4-19(2)23(16-22)21-14-24(30-27(18-33)7-8-27)29-25(15-21)31-10-12-35-13-11-31;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;14-10-7-11(16-13(9-18)1-2-13)15-12(8-10)17-3-5-19-6-4-17;10-7-3-6(11)4-8(12-7)13-9(5-14)1-2-9;6-4-1-3(8)2-5(7)9-4;1-3-6-4-2-5-1;5-4(3-6)1-2-4;;/h4-5,14-16,20,33H,3,6-13,17-18H2,1-2H3,(H,28,34)(H,29,30);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);7-8,18H,1-6,9H2,(H,15,16);3-4,14H,1-2,5H2,(H,12,13);1-2H;5H,1-4H2;6H,1-3,5H2;1H;1H2/t20-;14-;;;;;;;/m10......./s1.

What are the key properties of (1-aminocyclopropyl)methanol;2,6-difluoro-4-iodopyridine;(3R)-3-ethyl-N-[3-[2-[[1-(hydroxymethyl)cyclopropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;[1-[(6-fluoro-4-iodo-2-pyridinyl)amino]cyclopropyl]methanol;[1-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]cyclopropyl]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;morpholine;sulfane;hydrochloride?

(1-aminocyclopropyl)methanol;2,6-difluoro-4-iodopyridine;(3R)-3-ethyl-N-[3-[2-[[1-(hydroxymethyl)cyclopropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;[1-[(6-fluoro-4-iodo-2-pyridinyl)amino]cyclopropyl]methanol;[1-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]cyclopropyl]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;morpholine;sulfane;hydrochloride has a molecular weight of 2060.96 g/mol, XLogP of 12.99, 18 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1-aminocyclopropyl)methanol;2,6-difluoro-4-iodopyridine;(3R)-3-ethyl-N-[3-[2-[[1-(hydroxymethyl)cyclopropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;[1-[(6-fluoro-4-iodo-2-pyridinyl)amino]cyclopropyl]methanol;[1-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]cyclopropyl]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;morpholine;sulfane;hydrochloride is sourced from PubChem (CID 157094980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).