(2-amino-3-pyridinyl)-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(1-fluoroethenyl)-2-pyridinyl]methanone;(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;3-[1-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]ethenyl]pyridin-2-amine;molecular hydrogen

C77H107F7N20O3S — CID 160807980

IUPAC(2-amino-3-pyridinyl)-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(1-fluoroethenyl)-2-pyridinyl]methanone;(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;3-[1-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]ethenyl]pyridin-2-amine;molecular hydrogen
SMILESC=C(F)c1ccc(N2CC3CCC(C2)N3)nc1C(=O)c1cccnc1N.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.C=C(c1cccnc1N)c1nc(N2CCN[C@@H](CC(C)C)C2)sc1C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H25F2N5O.C19H20FN5O.C19H27N5S.C18H17F4N5O.9H2/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;1-11(20)14-6-7-16(25-9-12-4-5-13(10-25)23-12)24-17(14)18(26)15-3-2-8-22-19(15)21;1-12(2)10-15-11-24(9-8-21-15)19-23-17(14(4)25-19)13(3)16-6-5-7-22-18(16)20;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;;;;;;;;;/h4-8,14,25H,1,9-12H2,2-3H3,(H2,24,26);2-3,6-8,12-13,23H,1,4-5,9-10H2,(H2,21,22);5-7,12,15,21H,3,8-11H2,1-2,4H3,(H2,20,22);2-6,13,24H,1,7-9H2,(H2,23,25);9*1H/t;;15-;;;;;;;;;;/m..0........../s1
InChIKeySDYFTVCLKFOPNZ-VUVMZSDPSA-N
MW1525.89 g/mol
LogP13.42
Rot. Bonds19

About (2-amino-3-pyridinyl)-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(1-fluoroethenyl)-2-pyridinyl]methanone;(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;3-[1-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]ethenyl]pyridin-2-amine;molecular hydrogen

(2-amino-3-pyridinyl)-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(1-fluoroethenyl)-2-pyridinyl]methanone;(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;3-[1-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]ethenyl]pyridin-2-amine;molecular hydrogen (PubChem CID 160807980) has the molecular formula C77H107F7N20O3S and a molecular weight of 1525.89 g/mol. Its IUPAC name is (2-amino-3-pyridinyl)-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(1-fluoroethenyl)-2-pyridinyl]methanone;(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;3-[1-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]ethenyl]pyridin-2-amine;molecular hydrogen.

Molecular Properties

Compound Name(2-amino-3-pyridinyl)-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(1-fluoroethenyl)-2-pyridinyl]methanone;(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;3-[1-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]ethenyl]pyridin-2-amine;molecular hydrogen
PubChem CID160807980
Molecular FormulaC77H107F7N20O3S
Molecular Weight1525.89 g/mol
Exact Mass1524.84
IUPAC Name(2-amino-3-pyridinyl)-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(1-fluoroethenyl)-2-pyridinyl]methanone;(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;3-[1-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]ethenyl]pyridin-2-amine;molecular hydrogen
SMILESC=C(F)c1ccc(N2CC3CCC(C2)N3)nc1C(=O)c1cccnc1N.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.C=C(c1cccnc1N)c1nc(N2CCN[C@@H](CC(C)C)C2)sc1C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H25F2N5O.C19H20FN5O.C19H27N5S.C18H17F4N5O.9H2/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;1-11(20)14-6-7-16(25-9-12-4-5-13(10-25)23-12)24-17(14)18(26)15-3-2-8-22-19(15)21;1-12(2)10-15-11-24(9-8-21-15)19-23-17(14(4)25-19)13(3)16-6-5-7-22-18(16)20;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;;;;;;;;;/h4-8,14,25H,1,9-12H2,2-3H3,(H2,24,26);2-3,6-8,12-13,23H,1,4-5,9-10H2,(H2,21,22);5-7,12,15,21H,3,8-11H2,1-2,4H3,(H2,20,22);2-6,13,24H,1,7-9H2,(H2,23,25);9*1H/t;;15-;;;;;;;;;;/m..0........../s1
InChIKeySDYFTVCLKFOPNZ-VUVMZSDPSA-N
XLogP13.42
TPSA319.49 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001525.89
LogP ≤ 513.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Analyze (2-amino-3-pyridinyl)-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(1-fluoroethenyl)-2-pyridinyl]methanone;(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;3-[1-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]ethenyl]pyridin-2-amine;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-amino-3-pyridinyl)-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(1-fluoroethenyl)-2-pyridinyl]methanone;(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;3-[1-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]ethenyl]pyridin-2-amine;molecular hydrogen?
The IUPAC name of (2-amino-3-pyridinyl)-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(1-fluoroethenyl)-2-pyridinyl]methanone;(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;3-[1-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]ethenyl]pyridin-2-amine;molecular hydrogen (CID 160807980) is (2-amino-3-pyridinyl)-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(1-fluoroethenyl)-2-pyridinyl]methanone;(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;3-[1-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]ethenyl]pyridin-2-amine;molecular hydrogen.
What is the SMILES notation for (2-amino-3-pyridinyl)-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(1-fluoroethenyl)-2-pyridinyl]methanone;(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;3-[1-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]ethenyl]pyridin-2-amine;molecular hydrogen?
The canonical SMILES for (2-amino-3-pyridinyl)-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(1-fluoroethenyl)-2-pyridinyl]methanone;(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;3-[1-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]ethenyl]pyridin-2-amine;molecular hydrogen is C=C(F)c1ccc(N2CC3CCC(C2)N3)nc1C(=O)c1cccnc1N.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.C=C(c1cccnc1N)c1nc(N2CCN[C@@H](CC(C)C)C2)sc1C.[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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(1-fluoroethenyl)-2-pyridinyl]methanone;(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;3-[1-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]ethenyl]pyridin-2-amine;molecular hydrogen?
The InChIKey is SDYFTVCLKFOPNZ-VUVMZSDPSA-N. The full InChI is InChI=1S/C21H25F2N5O.C19H20FN5O.C19H27N5S.C18H17F4N5O.9H2/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;1-11(20)14-6-7-16(25-9-12-4-5-13(10-25)23-12)24-17(14)18(26)15-3-2-8-22-19(15)21;1-12(2)10-15-11-24(9-8-21-15)19-23-17(14(4)25-19)13(3)16-6-5-7-22-18(16)20;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;;;;;;;;;/h4-8,14,25H,1,9-12H2,2-3H3,(H2,24,26);2-3,6-8,12-13,23H,1,4-5,9-10H2,(H2,21,22);5-7,12,15,21H,3,8-11H2,1-2,4H3,(H2,20,22);2-6,13,24H,1,7-9H2,(H2,23,25);9*1H/t;;15-;;;;;;;;;;/m..0........../s1.
What are the key properties of (2-amino-3-pyridinyl)-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(1-fluoroethenyl)-2-pyridinyl]methanone;(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;3-[1-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]ethenyl]pyridin-2-amine;molecular hydrogen?
(2-amino-3-pyridinyl)-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(1-fluoroethenyl)-2-pyridinyl]methanone;(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;3-[1-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]ethenyl]pyridin-2-amine;molecular hydrogen has a molecular weight of 1525.89 g/mol, XLogP of 13.42, 19 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-pyridinyl)-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(1-fluoroethenyl)-2-pyridinyl]methanone;(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;3-[1-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]ethenyl]pyridin-2-amine;molecular hydrogen is sourced from PubChem (CID 160807980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).