(3R)-N-[3-(2-amino-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-ylpyridin-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;sulfane

C52H73BF3IN10O6S — CID 158164755

IUPAC(3R)-N-[3-(2-amino-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-ylpyridin-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;sulfane
SMILESCC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N)nc(N4CCOCC4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Nc1cc(I)cc(N2CCOCC2)n1.S
InChIInChI=1S/C23H31N5O2.C20H28BF3N2O3.C9H12IN3O.H2S/c1-3-17-6-7-28(15-17)23(29)25-19-5-4-16(2)20(14-19)18-12-21(24)26-22(13-18)27-8-10-30-11-9-27;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;10-7-5-8(11)12-9(6-7)13-1-3-14-4-2-13;/h4-5,12-14,17H,3,6-11,15H2,1-2H3,(H2,24,26)(H,25,29);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);5-6H,1-4H2,(H2,11,12);1H2/t17-;14-;;/m10../s1
InChIKeyFWRYCWXWPLJHDC-PFMDWTMXSA-N
MW1161.00 g/mol
LogP9.06
Rot. Bonds8

About (3R)-N-[3-(2-amino-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-ylpyridin-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;sulfane

(3R)-N-[3-(2-amino-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-ylpyridin-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;sulfane (PubChem CID 158164755) has the molecular formula C52H73BF3IN10O6S and a molecular weight of 1161.00 g/mol. Its IUPAC name is (3R)-N-[3-(2-amino-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-ylpyridin-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;sulfane.

Molecular Properties

Compound Name(3R)-N-[3-(2-amino-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-ylpyridin-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;sulfane
PubChem CID158164755
Molecular FormulaC52H73BF3IN10O6S
Molecular Weight1161.00 g/mol
Exact Mass1160.45
IUPAC Name(3R)-N-[3-(2-amino-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-ylpyridin-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;sulfane
SMILESCC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N)nc(N4CCOCC4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Nc1cc(I)cc(N2CCOCC2)n1.S
InChIInChI=1S/C23H31N5O2.C20H28BF3N2O3.C9H12IN3O.H2S/c1-3-17-6-7-28(15-17)23(29)25-19-5-4-16(2)20(14-19)18-12-21(24)26-22(13-18)27-8-10-30-11-9-27;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;10-7-5-8(11)12-9(6-7)13-1-3-14-4-2-13;/h4-5,12-14,17H,3,6-11,15H2,1-2H3,(H2,24,26)(H,25,29);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);5-6H,1-4H2,(H2,11,12);1H2/t17-;14-;;/m10../s1
InChIKeyFWRYCWXWPLJHDC-PFMDWTMXSA-N
XLogP9.06
TPSA185.90 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.00
LogP ≤ 59.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (3R)-N-[3-(2-amino-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-ylpyridin-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;sulfane with MolForge

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Related Compounds

US11098031, Example 124
CID 156296879
US11098031, Example 111
CID 156297295
US11098031, Example 118
CID 156297375
US11098031, Example 130
CID 156297535
US11407737, Example 39
CID 162764731
US11407737, Example 29
CID 162764751
US11407737, Example 38
CID 162764927
tert-butyl N-[(3S)-3-methyl-1-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 156296842
tert-butyl N-[(1R)-3-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate
CID 156297261
tert-butyl N-[3-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate
CID 156297266
(3S)-N-[3-[2-[(1S)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 156297306
tert-butyl N-[(1S)-3-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate
CID 156297348

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(2-amino-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-ylpyridin-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;sulfane?
The IUPAC name of (3R)-N-[3-(2-amino-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-ylpyridin-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;sulfane (CID 158164755) is (3R)-N-[3-(2-amino-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-ylpyridin-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;sulfane.
What is the SMILES notation for (3R)-N-[3-(2-amino-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-ylpyridin-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;sulfane?
The canonical SMILES for (3R)-N-[3-(2-amino-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-ylpyridin-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;sulfane is CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N)nc(N4CCOCC4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Nc1cc(I)cc(N2CCOCC2)n1.S.
What is the InChIKey of (3R)-N-[3-(2-amino-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-ylpyridin-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;sulfane?
The InChIKey is FWRYCWXWPLJHDC-PFMDWTMXSA-N. The full InChI is InChI=1S/C23H31N5O2.C20H28BF3N2O3.C9H12IN3O.H2S/c1-3-17-6-7-28(15-17)23(29)25-19-5-4-16(2)20(14-19)18-12-21(24)26-22(13-18)27-8-10-30-11-9-27;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;10-7-5-8(11)12-9(6-7)13-1-3-14-4-2-13;/h4-5,12-14,17H,3,6-11,15H2,1-2H3,(H2,24,26)(H,25,29);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);5-6H,1-4H2,(H2,11,12);1H2/t17-;14-;;/m10../s1.
What are the key properties of (3R)-N-[3-(2-amino-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-ylpyridin-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;sulfane?
(3R)-N-[3-(2-amino-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-ylpyridin-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;sulfane has a molecular weight of 1161.00 g/mol, XLogP of 9.06, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-(2-amino-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4-iodo-6-morpholin-4-ylpyridin-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;sulfane is sourced from PubChem (CID 158164755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).