[6-[(2S)-2-amino-3-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(2,2-difluoroethyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(propylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen

C70H92F11N17O6 — CID 158637144

IUPAC[6-[(2S)-2-amino-3-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(2,2-difluoroethyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(propylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen
SMILESCC(C)C(CO)Nc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1.CC(C)C[C@H]1CN(c2ccc(CC(F)F)c(C(=O)c3cccnc3N)n2)CCN1.CC(C)[C@H](N)COc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1.CCCNc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H27F2N5O.2C17H19F3N4O2.C15H15F3N4O.6H2/c1-13(2)10-15-12-28(9-8-25-15)18-6-5-14(11-17(22)23)19(27-18)20(29)16-4-3-7-26-21(16)24;1-9(2)12(8-25)23-13-6-5-11(17(18,19)20)14(24-13)15(26)10-4-3-7-22-16(10)21;1-9(2)12(21)8-26-13-6-5-11(17(18,19)20)14(24-13)15(25)10-4-3-7-23-16(10)22;1-2-7-20-11-6-5-10(15(16,17)18)12(22-11)13(23)9-4-3-8-21-14(9)19;;;;;;/h3-7,13,15,17,25H,8-12H2,1-2H3,(H2,24,26);3-7,9,12,25H,8H2,1-2H3,(H2,21,22)(H,23,24);3-7,9,12H,8,21H2,1-2H3,(H2,22,23);3-6,8H,2,7H2,1H3,(H2,19,21)(H,20,22);6*1H/t15-;;12-;;;;;;;/m0.1......./s1
InChIKeyHZXJHTOVPMHQRU-XQFVSDOVSA-N
MW1476.60 g/mol
LogP12.94
Rot. Bonds24

About [6-[(2S)-2-amino-3-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(2,2-difluoroethyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(propylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen

[6-[(2S)-2-amino-3-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(2,2-difluoroethyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(propylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen (PubChem CID 158637144) has the molecular formula C70H92F11N17O6 and a molecular weight of 1476.60 g/mol. Its IUPAC name is [6-[(2S)-2-amino-3-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(2,2-difluoroethyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(propylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen.

Molecular Properties

Compound Name[6-[(2S)-2-amino-3-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(2,2-difluoroethyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(propylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen
PubChem CID158637144
Molecular FormulaC70H92F11N17O6
Molecular Weight1476.60 g/mol
Exact Mass1475.72
IUPAC Name[6-[(2S)-2-amino-3-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(2,2-difluoroethyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(propylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen
SMILESCC(C)C(CO)Nc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1.CC(C)C[C@H]1CN(c2ccc(CC(F)F)c(C(=O)c3cccnc3N)n2)CCN1.CC(C)[C@H](N)COc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1.CCCNc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H27F2N5O.2C17H19F3N4O2.C15H15F3N4O.6H2/c1-13(2)10-15-12-28(9-8-25-15)18-6-5-14(11-17(22)23)19(27-18)20(29)16-4-3-7-26-21(16)24;1-9(2)12(8-25)23-13-6-5-11(17(18,19)20)14(24-13)15(26)10-4-3-7-22-16(10)21;1-9(2)12(21)8-26-13-6-5-11(17(18,19)20)14(24-13)15(25)10-4-3-7-23-16(10)22;1-2-7-20-11-6-5-10(15(16,17)18)12(22-11)13(23)9-4-3-8-21-14(9)19;;;;;;/h3-7,13,15,17,25H,8-12H2,1-2H3,(H2,24,26);3-7,9,12,25H,8H2,1-2H3,(H2,21,22)(H,23,24);3-7,9,12H,8,21H2,1-2H3,(H2,22,23);3-6,8H,2,7H2,1H3,(H2,19,21)(H,20,22);6*1H/t15-;;12-;;;;;;;/m0.1......./s1
InChIKeyHZXJHTOVPMHQRU-XQFVSDOVSA-N
XLogP12.94
TPSA370.29 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001476.60
LogP ≤ 512.94
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Analyze [6-[(2S)-2-amino-3-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(2,2-difluoroethyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(propylamino)-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-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(2,2-difluoroethyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(propylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen?
The IUPAC name of [6-[(2S)-2-amino-3-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(2,2-difluoroethyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(propylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen (CID 158637144) is [6-[(2S)-2-amino-3-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(2,2-difluoroethyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(propylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen.
What is the SMILES notation for [6-[(2S)-2-amino-3-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(2,2-difluoroethyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(propylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen?
The canonical SMILES for [6-[(2S)-2-amino-3-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(2,2-difluoroethyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(propylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen is CC(C)C(CO)Nc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1.CC(C)C[C@H]1CN(c2ccc(CC(F)F)c(C(=O)c3cccnc3N)n2)CCN1.CC(C)[C@H](N)COc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1.CCCNc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of [6-[(2S)-2-amino-3-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(2,2-difluoroethyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(propylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen?
The InChIKey is HZXJHTOVPMHQRU-XQFVSDOVSA-N. The full InChI is InChI=1S/C21H27F2N5O.2C17H19F3N4O2.C15H15F3N4O.6H2/c1-13(2)10-15-12-28(9-8-25-15)18-6-5-14(11-17(22)23)19(27-18)20(29)16-4-3-7-26-21(16)24;1-9(2)12(8-25)23-13-6-5-11(17(18,19)20)14(24-13)15(26)10-4-3-7-22-16(10)21;1-9(2)12(21)8-26-13-6-5-11(17(18,19)20)14(24-13)15(25)10-4-3-7-23-16(10)22;1-2-7-20-11-6-5-10(15(16,17)18)12(22-11)13(23)9-4-3-8-21-14(9)19;;;;;;/h3-7,13,15,17,25H,8-12H2,1-2H3,(H2,24,26);3-7,9,12,25H,8H2,1-2H3,(H2,21,22)(H,23,24);3-7,9,12H,8,21H2,1-2H3,(H2,22,23);3-6,8H,2,7H2,1H3,(H2,19,21)(H,20,22);6*1H/t15-;;12-;;;;;;;/m0.1......./s1.
What are the key properties of [6-[(2S)-2-amino-3-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(2,2-difluoroethyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(propylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen?
[6-[(2S)-2-amino-3-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(2,2-difluoroethyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(propylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen has a molecular weight of 1476.60 g/mol, XLogP of 12.94, 24 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2S)-2-amino-3-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-(2,2-difluoroethyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(propylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen is sourced from PubChem (CID 158637144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).