4-amino-1-methylcyclohexan-1-ol;(3R)-3-ethyl-N-[3-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;4-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]-1-methylcyclohexan-1-ol;(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

C82H122BF4I2N13O10S — CID 160785087

IUPAC4-amino-1-methylcyclohexan-1-ol;(3R)-3-ethyl-N-[3-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;4-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]-1-methylcyclohexan-1-ol;(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
SMILESCC1(O)CCC(N)CC1.CC1(O)CCC(Nc2cc(I)cc(N3CCOCC3)n2)CC1.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(NC4CCC(C)(O)CC4)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.S
InChIInChI=1S/C30H43N5O3.C20H28BF3N2O3.C16H24IN3O2.C9H10FIN2O.C7H15NO.H2S/c1-4-22-9-12-35(20-22)29(36)32-25-6-5-21(2)26(19-25)23-17-27(31-24-7-10-30(3,37)11-8-24)33-28(18-23)34-13-15-38-16-14-34;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;1-16(21)4-2-13(3-5-16)18-14-10-12(17)11-15(19-14)20-6-8-22-9-7-20;10-8-5-7(11)6-9(12-8)13-1-3-14-4-2-13;1-7(9)4-2-6(8)3-5-7;/h5-6,17-19,22,24,37H,4,7-16,20H2,1-3H3,(H,31,33)(H,32,36);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);10-11,13,21H,2-9H2,1H3,(H,18,19);5-6H,1-4H2;6,9H,2-5,8H2,1H3;1H2/t22-,24?,30?;14-;;;;/m10..../s1
InChIKeySBCFIERSKBWEJM-ULIYPLHOSA-N
MW1822.64 g/mol
LogP14.41
Rot. Bonds13

About 4-amino-1-methylcyclohexan-1-ol;(3R)-3-ethyl-N-[3-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;4-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]-1-methylcyclohexan-1-ol;(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

4-amino-1-methylcyclohexan-1-ol;(3R)-3-ethyl-N-[3-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;4-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]-1-methylcyclohexan-1-ol;(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 160785087) has the molecular formula C82H122BF4I2N13O10S and a molecular weight of 1822.64 g/mol. Its IUPAC name is 4-amino-1-methylcyclohexan-1-ol;(3R)-3-ethyl-N-[3-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;4-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]-1-methylcyclohexan-1-ol;(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 Name4-amino-1-methylcyclohexan-1-ol;(3R)-3-ethyl-N-[3-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;4-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]-1-methylcyclohexan-1-ol;(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 CID160785087
Molecular FormulaC82H122BF4I2N13O10S
Molecular Weight1822.64 g/mol
Exact Mass1821.73
IUPAC Name4-amino-1-methylcyclohexan-1-ol;(3R)-3-ethyl-N-[3-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;4-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]-1-methylcyclohexan-1-ol;(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
SMILESCC1(O)CCC(N)CC1.CC1(O)CCC(Nc2cc(I)cc(N3CCOCC3)n2)CC1.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(NC4CCC(C)(O)CC4)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.S
InChIInChI=1S/C30H43N5O3.C20H28BF3N2O3.C16H24IN3O2.C9H10FIN2O.C7H15NO.H2S/c1-4-22-9-12-35(20-22)29(36)32-25-6-5-21(2)26(19-25)23-17-27(31-24-7-10-30(3,37)11-8-24)33-28(18-23)34-13-15-38-16-14-34;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;1-16(21)4-2-13(3-5-16)18-14-10-12(17)11-15(19-14)20-6-8-22-9-7-20;10-8-5-7(11)6-9(12-8)13-1-3-14-4-2-13;1-7(9)4-2-6(8)3-5-7;/h5-6,17-19,22,24,37H,4,7-16,20H2,1-3H3,(H,31,33)(H,32,36);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);10-11,13,21H,2-9H2,1H3,(H,18,19);5-6H,1-4H2;6,9H,2-5,8H2,1H3;1H2/t22-,24?,30?;14-;;;;/m10..../s1
InChIKeySBCFIERSKBWEJM-ULIYPLHOSA-N
XLogP14.41
TPSA269.99 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001822.64
LogP ≤ 514.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-methylcyclohexan-1-ol;(3R)-3-ethyl-N-[3-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;4-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]-1-methylcyclohexan-1-ol;(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 4-amino-1-methylcyclohexan-1-ol;(3R)-3-ethyl-N-[3-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;4-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]-1-methylcyclohexan-1-ol;(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 160785087) is 4-amino-1-methylcyclohexan-1-ol;(3R)-3-ethyl-N-[3-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;4-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]-1-methylcyclohexan-1-ol;(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 4-amino-1-methylcyclohexan-1-ol;(3R)-3-ethyl-N-[3-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;4-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]-1-methylcyclohexan-1-ol;(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 4-amino-1-methylcyclohexan-1-ol;(3R)-3-ethyl-N-[3-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;4-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]-1-methylcyclohexan-1-ol;(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 CC1(O)CCC(N)CC1.CC1(O)CCC(Nc2cc(I)cc(N3CCOCC3)n2)CC1.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(NC4CCC(C)(O)CC4)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.S.
What is the InChIKey of 4-amino-1-methylcyclohexan-1-ol;(3R)-3-ethyl-N-[3-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;4-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]-1-methylcyclohexan-1-ol;(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 SBCFIERSKBWEJM-ULIYPLHOSA-N. The full InChI is InChI=1S/C30H43N5O3.C20H28BF3N2O3.C16H24IN3O2.C9H10FIN2O.C7H15NO.H2S/c1-4-22-9-12-35(20-22)29(36)32-25-6-5-21(2)26(19-25)23-17-27(31-24-7-10-30(3,37)11-8-24)33-28(18-23)34-13-15-38-16-14-34;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;1-16(21)4-2-13(3-5-16)18-14-10-12(17)11-15(19-14)20-6-8-22-9-7-20;10-8-5-7(11)6-9(12-8)13-1-3-14-4-2-13;1-7(9)4-2-6(8)3-5-7;/h5-6,17-19,22,24,37H,4,7-16,20H2,1-3H3,(H,31,33)(H,32,36);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);10-11,13,21H,2-9H2,1H3,(H,18,19);5-6H,1-4H2;6,9H,2-5,8H2,1H3;1H2/t22-,24?,30?;14-;;;;/m10..../s1.
What are the key properties of 4-amino-1-methylcyclohexan-1-ol;(3R)-3-ethyl-N-[3-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;4-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]-1-methylcyclohexan-1-ol;(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?
4-amino-1-methylcyclohexan-1-ol;(3R)-3-ethyl-N-[3-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;4-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]-1-methylcyclohexan-1-ol;(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 1822.64 g/mol, XLogP of 14.41, 13 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-methylcyclohexan-1-ol;(3R)-3-ethyl-N-[3-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;4-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]-1-methylcyclohexan-1-ol;(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 160785087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).