(2-amino-3-pyridinyl)-[6-[(3S,5S)-3-ethyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3R,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen;hydroiodide

C82H118F13IN20O5 — CID 157239963

IUPAC(2-amino-3-pyridinyl)-[6-[(3S,5S)-3-ethyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3R,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen;hydroiodide
SMILESC=C(F)c1ccc(N2CCNC(CC(C)(C)O)C2)nc1C(=O)c1cccnc1N.CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)C[C@@H](C)N1.CC[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)C[C@H](CC(C)C)N1.I.Nc1ncccc1C(=O)c1nc(N2CCNC(CC(F)(F)F)C2)ccc1C(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C22H28F3N5O.C21H26F3N5O.C21H26FN5O2.C18H17F6N5O.HI.10H2/c1-4-14-11-30(12-15(28-14)10-13(2)3)18-8-7-17(22(23,24)25)19(29-18)20(31)16-6-5-9-27-21(16)26;1-12(2)9-14-11-29(10-13(3)27-14)17-7-6-16(21(22,23)24)18(28-17)19(30)15-5-4-8-26-20(15)25;1-13(22)15-6-7-17(27-10-9-24-14(12-27)11-21(2,3)29)26-18(15)19(28)16-5-4-8-25-20(16)23;19-17(20,21)8-10-9-29(7-6-26-10)13-4-3-12(18(22,23)24)14(28-13)15(30)11-2-1-5-27-16(11)25;;;;;;;;;;;/h5-9,13-15,28H,4,10-12H2,1-3H3,(H2,26,27);4-8,12-14,27H,9-11H2,1-3H3,(H2,25,26);4-8,14,24,29H,1,9-12H2,2-3H3,(H2,23,25);1-5,10,26H,6-9H2,(H2,25,27);11*1H/t14-,15-;13-,14+;;;;;;;;;;;;;/m01............./s1
InChIKeyROFFMONRONDLNL-LYKLNSQRSA-N
MW1837.86 g/mol
LogP15.72
Rot. Bonds21

About (2-amino-3-pyridinyl)-[6-[(3S,5S)-3-ethyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3R,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen;hydroiodide

(2-amino-3-pyridinyl)-[6-[(3S,5S)-3-ethyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3R,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen;hydroiodide (PubChem CID 157239963) has the molecular formula C82H118F13IN20O5 and a molecular weight of 1837.86 g/mol. Its IUPAC name is (2-amino-3-pyridinyl)-[6-[(3S,5S)-3-ethyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3R,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen;hydroiodide.

Molecular Properties

Compound Name(2-amino-3-pyridinyl)-[6-[(3S,5S)-3-ethyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3R,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen;hydroiodide
PubChem CID157239963
Molecular FormulaC82H118F13IN20O5
Molecular Weight1837.86 g/mol
Exact Mass1836.84
IUPAC Name(2-amino-3-pyridinyl)-[6-[(3S,5S)-3-ethyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3R,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen;hydroiodide
SMILESC=C(F)c1ccc(N2CCNC(CC(C)(C)O)C2)nc1C(=O)c1cccnc1N.CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)C[C@@H](C)N1.CC[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)C[C@H](CC(C)C)N1.I.Nc1ncccc1C(=O)c1nc(N2CCNC(CC(F)(F)F)C2)ccc1C(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C22H28F3N5O.C21H26F3N5O.C21H26FN5O2.C18H17F6N5O.HI.10H2/c1-4-14-11-30(12-15(28-14)10-13(2)3)18-8-7-17(22(23,24)25)19(29-18)20(31)16-6-5-9-27-21(16)26;1-12(2)9-14-11-29(10-13(3)27-14)17-7-6-16(21(22,23)24)18(28-17)19(30)15-5-4-8-26-20(15)25;1-13(22)15-6-7-17(27-10-9-24-14(12-27)11-21(2,3)29)26-18(15)19(28)16-5-4-8-25-20(16)23;19-17(20,21)8-10-9-29(7-6-26-10)13-4-3-12(18(22,23)24)14(28-13)15(30)11-2-1-5-27-16(11)25;;;;;;;;;;;/h5-9,13-15,28H,4,10-12H2,1-3H3,(H2,26,27);4-8,12-14,27H,9-11H2,1-3H3,(H2,25,26);4-8,14,24,29H,1,9-12H2,2-3H3,(H2,23,25);1-5,10,26H,6-9H2,(H2,25,27);11*1H/t14-,15-;13-,14+;;;;;;;;;;;;;/m01............./s1
InChIKeyROFFMONRONDLNL-LYKLNSQRSA-N
XLogP15.72
TPSA356.79 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001837.86
LogP ≤ 515.72
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze (2-amino-3-pyridinyl)-[6-[(3S,5S)-3-ethyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3R,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen;hydroiodide with MolForge

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Launch Full Analysis

Related Compounds

(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-phenyl-2-pyridinyl]methanone
CID 57690545
(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone
CID 24993483
(2-amino-3-pyridinyl)-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-2-pyridinyl]methanone
CID 24993785
(2-amino-3-pyridinyl)-[6-[(3R)-3-methylpiperazin-1-yl]-2-pyridinyl]methanone
CID 24993787
(2-amino-3-pyridinyl)-[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]methanone
CID 24994105
(S)-(2-aminopyridin-3-yl)(6-(3-isobutylpiperazin-1-yl)-3-(trifluoromethyl)pyridin-2-yl)methanone
CID 24995659
(2-amino-3-pyridinyl)-[6-[(3S)-3-phenylpiperazin-1-yl]-2-pyridinyl]methanone
CID 57690468
(2-amino-3-pyridinyl)-[6-[(3R)-3-propan-2-ylpiperazin-1-yl]-2-pyridinyl]methanone
CID 57690486
(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-propyl-2-pyridinyl]methanone
CID 57690510
(2-amino-3-pyridinyl)-[6-[(3R)-3-phenylpiperazin-1-yl]-2-pyridinyl]methanone
CID 57690683
(2-amino-3-pyridinyl)-[4-methyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone
CID 58367655
(2-amino-3-pyridinyl)-[3-benzyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone
CID 57690850

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-pyridinyl)-[6-[(3S,5S)-3-ethyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3R,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen;hydroiodide?
The IUPAC name of (2-amino-3-pyridinyl)-[6-[(3S,5S)-3-ethyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3R,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen;hydroiodide (CID 157239963) is (2-amino-3-pyridinyl)-[6-[(3S,5S)-3-ethyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3R,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen;hydroiodide.
What is the SMILES notation for (2-amino-3-pyridinyl)-[6-[(3S,5S)-3-ethyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3R,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen;hydroiodide?
The canonical SMILES for (2-amino-3-pyridinyl)-[6-[(3S,5S)-3-ethyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3R,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen;hydroiodide is C=C(F)c1ccc(N2CCNC(CC(C)(C)O)C2)nc1C(=O)c1cccnc1N.CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)C[C@@H](C)N1.CC[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)C[C@H](CC(C)C)N1.I.Nc1ncccc1C(=O)c1nc(N2CCNC(CC(F)(F)F)C2)ccc1C(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of (2-amino-3-pyridinyl)-[6-[(3S,5S)-3-ethyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3R,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen;hydroiodide?
The InChIKey is ROFFMONRONDLNL-LYKLNSQRSA-N. The full InChI is InChI=1S/C22H28F3N5O.C21H26F3N5O.C21H26FN5O2.C18H17F6N5O.HI.10H2/c1-4-14-11-30(12-15(28-14)10-13(2)3)18-8-7-17(22(23,24)25)19(29-18)20(31)16-6-5-9-27-21(16)26;1-12(2)9-14-11-29(10-13(3)27-14)17-7-6-16(21(22,23)24)18(28-17)19(30)15-5-4-8-26-20(15)25;1-13(22)15-6-7-17(27-10-9-24-14(12-27)11-21(2,3)29)26-18(15)19(28)16-5-4-8-25-20(16)23;19-17(20,21)8-10-9-29(7-6-26-10)13-4-3-12(18(22,23)24)14(28-13)15(30)11-2-1-5-27-16(11)25;;;;;;;;;;;/h5-9,13-15,28H,4,10-12H2,1-3H3,(H2,26,27);4-8,12-14,27H,9-11H2,1-3H3,(H2,25,26);4-8,14,24,29H,1,9-12H2,2-3H3,(H2,23,25);1-5,10,26H,6-9H2,(H2,25,27);11*1H/t14-,15-;13-,14+;;;;;;;;;;;;;/m01............./s1.
What are the key properties of (2-amino-3-pyridinyl)-[6-[(3S,5S)-3-ethyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3R,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen;hydroiodide?
(2-amino-3-pyridinyl)-[6-[(3S,5S)-3-ethyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3R,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen;hydroiodide has a molecular weight of 1837.86 g/mol, XLogP of 15.72, 21 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-pyridinyl)-[6-[(3S,5S)-3-ethyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3R,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen;hydroiodide is sourced from PubChem (CID 157239963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).