(1-aminocyclopropyl)methanol;(3S)-N-[3-[2-amino-6-[[1-(hydroxymethyl)cyclopropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;[1-[(6-amino-4-iodo-2-pyridinyl)amino]cyclopropyl]methanol;2,6-difluoro-4-iodopyridine;ethoxyethane;[1-[(6-fluoro-4-iodo-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

C82H121BClF9I3N15O11S — CID 162063460

About (1-aminocyclopropyl)methanol;(3S)-N-[3-[2-amino-6-[[1-(hydroxymethyl)cyclopropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;[1-[(6-amino-4-iodo-2-pyridinyl)amino]cyclopropyl]methanol;2,6-difluoro-4-iodopyridine;ethoxyethane;[1-[(6-fluoro-4-iodo-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;(3S)-N-[3-[2-amino-6-[[1-(hydroxymethyl)cyclopropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;[1-[(6-amino-4-iodo-2-pyridinyl)amino]cyclopropyl]methanol;2,6-difluoro-4-iodopyridine;ethoxyethane;[1-[(6-fluoro-4-iodo-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 162063460) has the molecular formula C82H121BClF9I3N15O11S and a molecular weight of 2122.99 g/mol. Its IUPAC name is (1-aminocyclopropyl)methanol;(3S)-N-[3-[2-amino-6-[[1-(hydroxymethyl)cyclopropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;[1-[(6-amino-4-iodo-2-pyridinyl)amino]cyclopropyl]methanol;2,6-difluoro-4-iodopyridine;ethoxyethane;[1-[(6-fluoro-4-iodo-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;(3S)-N-[3-[2-amino-6-[[1-(hydroxymethyl)cyclopropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;[1-[(6-amino-4-iodo-2-pyridinyl)amino]cyclopropyl]methanol;2,6-difluoro-4-iodopyridine;ethoxyethane;[1-[(6-fluoro-4-iodo-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: 162063460
• Molecular Formula: C82H121BClF9I3N15O11S
• Molecular Weight: 2122.99 g/mol
• Exact Mass: 2121.59
• IUPAC Name: (1-aminocyclopropyl)methanol;(3S)-N-[3-[2-amino-6-[[1-(hydroxymethyl)cyclopropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;[1-[(6-amino-4-iodo-2-pyridinyl)amino]cyclopropyl]methanol;2,6-difluoro-4-iodopyridine;ethoxyethane;[1-[(6-fluoro-4-iodo-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.CCOCC.CCOCC.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N)nc(NC2(CO)CC2)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.Nc1cc(I)cc(NC2(CO)CC2)n1.OCC1(Nc2cc(I)cc(F)n2)CC1.S
• InChI: InChI=1S/C23H28F3N5O2.C20H28BF3N2O3.C9H10FIN2O.C9H12IN3O.C5H2F2IN.2C4H9NO.2C4H10O.ClH.H2S/c1-14-2-3-17(28-21(33)31-7-4-15(12-31)11-23(24,25)26)10-18(14)16-8-19(27)29-20(9-16)30-22(13-32)5-6-22;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;10-7-3-6(11)4-8(12-7)13-9(5-14)1-2-9;10-6-3-7(11)12-8(4-6)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;2*1-3-5-4-2;;/h2-3,8-10,15,32H,4-7,11-13H2,1H3,(H,28,33)(H3,27,29,30);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);3-4,14H,1-2,5H2,(H,12,13);3-4,14H,1-2,5H2,(H3,11,12,13);1-2H;5H,1-4H2;6H,1-3,5H2;2*3-4H2,1-2H3;1H;1H2/t15-;14-;;;;;;;;;/m00........./s1
• InChIKey: ZSEXQWHMJRZVKT-LDLQCOTISA-N
• XLogP: 15.11
• TPSA: 369.49 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2122.99
LogP ≤ 5	15.11
H-Bond Donors ≤ 5	13
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;(3S)-N-[3-[2-amino-6-[[1-(hydroxymethyl)cyclopropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;[1-[(6-amino-4-iodo-2-pyridinyl)amino]cyclopropyl]methanol;2,6-difluoro-4-iodopyridine;ethoxyethane;[1-[(6-fluoro-4-iodo-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;(3S)-N-[3-[2-amino-6-[[1-(hydroxymethyl)cyclopropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;[1-[(6-amino-4-iodo-2-pyridinyl)amino]cyclopropyl]methanol;2,6-difluoro-4-iodopyridine;ethoxyethane;[1-[(6-fluoro-4-iodo-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 162063460) is (1-aminocyclopropyl)methanol;(3S)-N-[3-[2-amino-6-[[1-(hydroxymethyl)cyclopropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;[1-[(6-amino-4-iodo-2-pyridinyl)amino]cyclopropyl]methanol;2,6-difluoro-4-iodopyridine;ethoxyethane;[1-[(6-fluoro-4-iodo-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;(3S)-N-[3-[2-amino-6-[[1-(hydroxymethyl)cyclopropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;[1-[(6-amino-4-iodo-2-pyridinyl)amino]cyclopropyl]methanol;2,6-difluoro-4-iodopyridine;ethoxyethane;[1-[(6-fluoro-4-iodo-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;(3S)-N-[3-[2-amino-6-[[1-(hydroxymethyl)cyclopropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;[1-[(6-amino-4-iodo-2-pyridinyl)amino]cyclopropyl]methanol;2,6-difluoro-4-iodopyridine;ethoxyethane;[1-[(6-fluoro-4-iodo-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.CCOCC.CCOCC.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N)nc(NC2(CO)CC2)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.Nc1cc(I)cc(NC2(CO)CC2)n1.OCC1(Nc2cc(I)cc(F)n2)CC1.S.

What is the InChIKey of (1-aminocyclopropyl)methanol;(3S)-N-[3-[2-amino-6-[[1-(hydroxymethyl)cyclopropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;[1-[(6-amino-4-iodo-2-pyridinyl)amino]cyclopropyl]methanol;2,6-difluoro-4-iodopyridine;ethoxyethane;[1-[(6-fluoro-4-iodo-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 ZSEXQWHMJRZVKT-LDLQCOTISA-N. The full InChI is InChI=1S/C23H28F3N5O2.C20H28BF3N2O3.C9H10FIN2O.C9H12IN3O.C5H2F2IN.2C4H9NO.2C4H10O.ClH.H2S/c1-14-2-3-17(28-21(33)31-7-4-15(12-31)11-23(24,25)26)10-18(14)16-8-19(27)29-20(9-16)30-22(13-32)5-6-22;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;10-7-3-6(11)4-8(12-7)13-9(5-14)1-2-9;10-6-3-7(11)12-8(4-6)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;2*1-3-5-4-2;;/h2-3,8-10,15,32H,4-7,11-13H2,1H3,(H,28,33)(H3,27,29,30);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);3-4,14H,1-2,5H2,(H,12,13);3-4,14H,1-2,5H2,(H3,11,12,13);1-2H;5H,1-4H2;6H,1-3,5H2;2*3-4H2,1-2H3;1H;1H2/t15-;14-;;;;;;;;;/m00........./s1.

What are the key properties of (1-aminocyclopropyl)methanol;(3S)-N-[3-[2-amino-6-[[1-(hydroxymethyl)cyclopropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;[1-[(6-amino-4-iodo-2-pyridinyl)amino]cyclopropyl]methanol;2,6-difluoro-4-iodopyridine;ethoxyethane;[1-[(6-fluoro-4-iodo-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;(3S)-N-[3-[2-amino-6-[[1-(hydroxymethyl)cyclopropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;[1-[(6-amino-4-iodo-2-pyridinyl)amino]cyclopropyl]methanol;2,6-difluoro-4-iodopyridine;ethoxyethane;[1-[(6-fluoro-4-iodo-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 2122.99 g/mol, XLogP of 15.11, 20 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1-aminocyclopropyl)methanol;(3S)-N-[3-[2-amino-6-[[1-(hydroxymethyl)cyclopropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;[1-[(6-amino-4-iodo-2-pyridinyl)amino]cyclopropyl]methanol;2,6-difluoro-4-iodopyridine;ethoxyethane;[1-[(6-fluoro-4-iodo-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 162063460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).