[6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(3-amino-2,2-dimethylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen

C70H96F10N18O6 — CID 158884350

IUPAC[6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(3-amino-2,2-dimethylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen
SMILESC=C(F)c1ccc(N2CCN[C@@H](CC(C)C)C2)nc1C(=O)c1cccnc1N.CC(C)(C)[C@H](N)COc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1.CC(C)(CN)CNc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1.Nc1ncccc1C(=O)c1nc(NCCO)ccc1C(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H26FN5O.C18H21F3N4O2.C17H20F3N5O.C14H13F3N4O2.8H2/c1-13(2)11-15-12-27(10-9-24-15)18-7-6-16(14(3)22)19(26-18)20(28)17-5-4-8-25-21(17)23;1-17(2,3)12(22)9-27-13-7-6-11(18(19,20)21)14(25-13)15(26)10-5-4-8-24-16(10)23;1-16(2,8-21)9-24-12-6-5-11(17(18,19)20)13(25-12)14(26)10-4-3-7-23-15(10)22;15-14(16,17)9-3-4-10(19-6-7-22)21-11(9)12(23)8-2-1-5-20-13(8)18;;;;;;;;/h4-8,13,15,24H,3,9-12H2,1-2H3,(H2,23,25);4-8,12H,9,22H2,1-3H3,(H2,23,24);3-7H,8-9,21H2,1-2H3,(H2,22,23)(H,24,25);1-5,22H,6-7H2,(H2,18,20)(H,19,21);8*1H/t15-;12-;;;;;;;;;;/m01........../s1
InChIKeyJDKSMFWFGLYTEQ-WJZFMTLTSA-N
MW1475.64 g/mol
LogP12.50
Rot. Bonds22

About [6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(3-amino-2,2-dimethylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen

[6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(3-amino-2,2-dimethylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen (PubChem CID 158884350) has the molecular formula C70H96F10N18O6 and a molecular weight of 1475.64 g/mol. Its IUPAC name is [6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(3-amino-2,2-dimethylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen.

Molecular Properties

Compound Name[6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(3-amino-2,2-dimethylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen
PubChem CID158884350
Molecular FormulaC70H96F10N18O6
Molecular Weight1475.64 g/mol
Exact Mass1474.76
IUPAC Name[6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(3-amino-2,2-dimethylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen
SMILESC=C(F)c1ccc(N2CCN[C@@H](CC(C)C)C2)nc1C(=O)c1cccnc1N.CC(C)(C)[C@H](N)COc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1.CC(C)(CN)CNc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1.Nc1ncccc1C(=O)c1nc(NCCO)ccc1C(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H26FN5O.C18H21F3N4O2.C17H20F3N5O.C14H13F3N4O2.8H2/c1-13(2)11-15-12-27(10-9-24-15)18-7-6-16(14(3)22)19(26-18)20(28)17-5-4-8-25-21(17)23;1-17(2,3)12(22)9-27-13-7-6-11(18(19,20)21)14(25-13)15(26)10-5-4-8-24-16(10)23;1-16(2,8-21)9-24-12-6-5-11(17(18,19)20)13(25-12)14(26)10-4-3-7-23-15(10)22;15-14(16,17)9-3-4-10(19-6-7-22)21-11(9)12(23)8-2-1-5-20-13(8)18;;;;;;;;/h4-8,13,15,24H,3,9-12H2,1-2H3,(H2,23,25);4-8,12H,9,22H2,1-3H3,(H2,23,24);3-7H,8-9,21H2,1-2H3,(H2,22,23)(H,24,25);1-5,22H,6-7H2,(H2,18,20)(H,19,21);8*1H/t15-;12-;;;;;;;;;;/m01........../s1
InChIKeyJDKSMFWFGLYTEQ-WJZFMTLTSA-N
XLogP12.50
TPSA396.31 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001475.64
LogP ≤ 512.50
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Analyze [6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(3-amino-2,2-dimethylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(3-amino-2,2-dimethylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen?
The IUPAC name of [6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(3-amino-2,2-dimethylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen (CID 158884350) is [6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(3-amino-2,2-dimethylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen.
What is the SMILES notation for [6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(3-amino-2,2-dimethylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen?
The canonical SMILES for [6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(3-amino-2,2-dimethylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen is C=C(F)c1ccc(N2CCN[C@@H](CC(C)C)C2)nc1C(=O)c1cccnc1N.CC(C)(C)[C@H](N)COc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1.CC(C)(CN)CNc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1.Nc1ncccc1C(=O)c1nc(NCCO)ccc1C(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of [6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(3-amino-2,2-dimethylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen?
The InChIKey is JDKSMFWFGLYTEQ-WJZFMTLTSA-N. The full InChI is InChI=1S/C21H26FN5O.C18H21F3N4O2.C17H20F3N5O.C14H13F3N4O2.8H2/c1-13(2)11-15-12-27(10-9-24-15)18-7-6-16(14(3)22)19(26-18)20(28)17-5-4-8-25-21(17)23;1-17(2,3)12(22)9-27-13-7-6-11(18(19,20)21)14(25-13)15(26)10-5-4-8-24-16(10)23;1-16(2,8-21)9-24-12-6-5-11(17(18,19)20)13(25-12)14(26)10-4-3-7-23-15(10)22;15-14(16,17)9-3-4-10(19-6-7-22)21-11(9)12(23)8-2-1-5-20-13(8)18;;;;;;;;/h4-8,13,15,24H,3,9-12H2,1-2H3,(H2,23,25);4-8,12H,9,22H2,1-3H3,(H2,23,24);3-7H,8-9,21H2,1-2H3,(H2,22,23)(H,24,25);1-5,22H,6-7H2,(H2,18,20)(H,19,21);8*1H/t15-;12-;;;;;;;;;;/m01........../s1.
What are the key properties of [6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(3-amino-2,2-dimethylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen?
[6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(3-amino-2,2-dimethylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen has a molecular weight of 1475.64 g/mol, XLogP of 12.50, 22 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(3-amino-2,2-dimethylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen is sourced from PubChem (CID 158884350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).