(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone;molecular hydrogen

C57H79F6N15O3S — CID 159451376

IUPAC(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone;molecular hydrogen
SMILESC=C(F)c1ccc(N2CCNC(C(F)(F)F)C2)nc1C(=O)c1cccnc1N.C=C(F)c1ccc(N2CCNC(CC(C)(C)F)C2)nc1C(=O)c1cccnc1N.Cc1sc(N2CCN[C@@H](CC(C)C)C2)nc1C(=O)c1cccnc1N.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H25F2N5O.C18H17F4N5O.C18H25N5OS.6H2/c1-13(22)15-6-7-17(28-10-9-25-14(12-28)11-21(2,3)23)27-18(15)19(29)16-5-4-8-26-20(16)24;1-10(19)11-4-5-14(27-8-7-24-13(9-27)18(20,21)22)26-15(11)16(28)12-3-2-6-25-17(12)23;1-11(2)9-13-10-23(8-7-20-13)18-22-15(12(3)25-18)16(24)14-5-4-6-21-17(14)19;;;;;;/h4-8,14,25H,1,9-12H2,2-3H3,(H2,24,26);2-6,13,24H,1,7-9H2,(H2,23,25);4-6,11,13,20H,7-10H2,1-3H3,(H2,19,21);6*1H/t;;13-;;;;;;/m..0....../s1
InChIKeyLTKPBFRJHBQMQJ-MEARMMJGSA-N
MW1168.42 g/mol
LogP9.68
Rot. Bonds15

About (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone;molecular hydrogen

(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone;molecular hydrogen (PubChem CID 159451376) has the molecular formula C57H79F6N15O3S and a molecular weight of 1168.42 g/mol. Its IUPAC name is (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone;molecular hydrogen.

Molecular Properties

Compound Name(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone;molecular hydrogen
PubChem CID159451376
Molecular FormulaC57H79F6N15O3S
Molecular Weight1168.42 g/mol
Exact Mass1167.61
IUPAC Name(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone;molecular hydrogen
SMILESC=C(F)c1ccc(N2CCNC(C(F)(F)F)C2)nc1C(=O)c1cccnc1N.C=C(F)c1ccc(N2CCNC(CC(C)(C)F)C2)nc1C(=O)c1cccnc1N.Cc1sc(N2CCN[C@@H](CC(C)C)C2)nc1C(=O)c1cccnc1N.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H25F2N5O.C18H17F4N5O.C18H25N5OS.6H2/c1-13(22)15-6-7-17(28-10-9-25-14(12-28)11-21(2,3)23)27-18(15)19(29)16-5-4-8-26-20(16)24;1-10(19)11-4-5-14(27-8-7-24-13(9-27)18(20,21)22)26-15(11)16(28)12-3-2-6-25-17(12)23;1-11(2)9-13-10-23(8-7-20-13)18-22-15(12(3)25-18)16(24)14-5-4-6-21-17(14)19;;;;;;/h4-8,14,25H,1,9-12H2,2-3H3,(H2,24,26);2-6,13,24H,1,7-9H2,(H2,23,25);4-6,11,13,20H,7-10H2,1-3H3,(H2,19,21);6*1H/t;;13-;;;;;;/m..0....../s1
InChIKeyLTKPBFRJHBQMQJ-MEARMMJGSA-N
XLogP9.68
TPSA252.42 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001168.42
LogP ≤ 59.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone;molecular hydrogen?
The IUPAC name of (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone;molecular hydrogen (CID 159451376) is (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone;molecular hydrogen.
What is the SMILES notation for (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone;molecular hydrogen?
The canonical SMILES for (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone;molecular hydrogen is C=C(F)c1ccc(N2CCNC(C(F)(F)F)C2)nc1C(=O)c1cccnc1N.C=C(F)c1ccc(N2CCNC(CC(C)(C)F)C2)nc1C(=O)c1cccnc1N.Cc1sc(N2CCN[C@@H](CC(C)C)C2)nc1C(=O)c1cccnc1N.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone;molecular hydrogen?
The InChIKey is LTKPBFRJHBQMQJ-MEARMMJGSA-N. The full InChI is InChI=1S/C21H25F2N5O.C18H17F4N5O.C18H25N5OS.6H2/c1-13(22)15-6-7-17(28-10-9-25-14(12-28)11-21(2,3)23)27-18(15)19(29)16-5-4-8-26-20(16)24;1-10(19)11-4-5-14(27-8-7-24-13(9-27)18(20,21)22)26-15(11)16(28)12-3-2-6-25-17(12)23;1-11(2)9-13-10-23(8-7-20-13)18-22-15(12(3)25-18)16(24)14-5-4-6-21-17(14)19;;;;;;/h4-8,14,25H,1,9-12H2,2-3H3,(H2,24,26);2-6,13,24H,1,7-9H2,(H2,23,25);4-6,11,13,20H,7-10H2,1-3H3,(H2,19,21);6*1H/t;;13-;;;;;;/m..0....../s1.
What are the key properties of (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone;molecular hydrogen?
(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone;molecular hydrogen has a molecular weight of 1168.42 g/mol, XLogP of 9.68, 15 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone;molecular hydrogen is sourced from PubChem (CID 159451376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).