[6-[[3-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[5-(furan-2-yl)-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-4-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[[(1S)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen

C64H90F6N14O5 — CID 159879734

IUPAC[6-[[3-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[5-(furan-2-yl)-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-4-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[[(1S)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen
SMILESCC(C)C[C@H]1CN(c2cc(C(=O)c3cccnc3N)c(-c3ccco3)cn2)CCN1.CC(Nc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1)[C@@H](O)c1ccccc1.NCC1CCCC(CNc2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)C1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C23H27N5O2.C21H19F3N4O2.C20H24F3N5O.10H2/c1-15(2)11-16-14-28(9-8-25-16)21-12-18(19(13-27-21)20-6-4-10-30-20)22(29)17-5-3-7-26-23(17)24;1-12(18(29)13-6-3-2-4-7-13)27-16-10-9-15(21(22,23)24)17(28-16)19(30)14-8-5-11-26-20(14)25;21-20(22,23)15-6-7-16(27-11-13-4-1-3-12(9-13)10-24)28-17(15)18(29)14-5-2-8-26-19(14)25;;;;;;;;;;/h3-7,10,12-13,15-16,25H,8-9,11,14H2,1-2H3,(H2,24,26);2-12,18,29H,1H3,(H2,25,26)(H,27,28);2,5-8,12-13H,1,3-4,9-11,24H2,(H2,25,26)(H,27,28);10*1H/t16-;12?,18-;;;;;;;;;;;/m01.........../s1
InChIKeyNTJLXYDHIROKGI-AFJBNZJOSA-N
MW1249.51 g/mol
LogP13.16
Rot. Bonds18

About [6-[[3-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[5-(furan-2-yl)-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-4-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[[(1S)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen

[6-[[3-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[5-(furan-2-yl)-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-4-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[[(1S)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen (PubChem CID 159879734) has the molecular formula C64H90F6N14O5 and a molecular weight of 1249.51 g/mol. Its IUPAC name is [6-[[3-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[5-(furan-2-yl)-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-4-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[[(1S)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen.

Molecular Properties

Compound Name[6-[[3-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[5-(furan-2-yl)-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-4-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[[(1S)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen
PubChem CID159879734
Molecular FormulaC64H90F6N14O5
Molecular Weight1249.51 g/mol
Exact Mass1248.71
IUPAC Name[6-[[3-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[5-(furan-2-yl)-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-4-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[[(1S)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen
SMILESCC(C)C[C@H]1CN(c2cc(C(=O)c3cccnc3N)c(-c3ccco3)cn2)CCN1.CC(Nc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1)[C@@H](O)c1ccccc1.NCC1CCCC(CNc2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)C1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C23H27N5O2.C21H19F3N4O2.C20H24F3N5O.10H2/c1-15(2)11-16-14-28(9-8-25-16)21-12-18(19(13-27-21)20-6-4-10-30-20)22(29)17-5-3-7-26-23(17)24;1-12(18(29)13-6-3-2-4-7-13)27-16-10-9-15(21(22,23)24)17(28-16)19(30)14-8-5-11-26-20(14)25;21-20(22,23)15-6-7-16(27-11-13-4-1-3-12(9-13)10-24)28-17(15)18(29)14-5-2-8-26-19(14)25;;;;;;;;;;/h3-7,10,12-13,15-16,25H,8-9,11,14H2,1-2H3,(H2,24,26);2-12,18,29H,1H3,(H2,25,26)(H,27,28);2,5-8,12-13H,1,3-4,9-11,24H2,(H2,25,26)(H,27,28);10*1H/t16-;12?,18-;;;;;;;;;;;/m01.........../s1
InChIKeyNTJLXYDHIROKGI-AFJBNZJOSA-N
XLogP13.16
TPSA305.33 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001249.51
LogP ≤ 513.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Analyze [6-[[3-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[5-(furan-2-yl)-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-4-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[[(1S)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[3-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[5-(furan-2-yl)-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-4-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[[(1S)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen?
The IUPAC name of [6-[[3-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[5-(furan-2-yl)-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-4-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[[(1S)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen (CID 159879734) is [6-[[3-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[5-(furan-2-yl)-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-4-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[[(1S)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen.
What is the SMILES notation for [6-[[3-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[5-(furan-2-yl)-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-4-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[[(1S)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen?
The canonical SMILES for [6-[[3-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[5-(furan-2-yl)-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-4-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[[(1S)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen is CC(C)C[C@H]1CN(c2cc(C(=O)c3cccnc3N)c(-c3ccco3)cn2)CCN1.CC(Nc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1)[C@@H](O)c1ccccc1.NCC1CCCC(CNc2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)C1.[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 [6-[[3-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[5-(furan-2-yl)-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-4-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[[(1S)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen?
The InChIKey is NTJLXYDHIROKGI-AFJBNZJOSA-N. The full InChI is InChI=1S/C23H27N5O2.C21H19F3N4O2.C20H24F3N5O.10H2/c1-15(2)11-16-14-28(9-8-25-16)21-12-18(19(13-27-21)20-6-4-10-30-20)22(29)17-5-3-7-26-23(17)24;1-12(18(29)13-6-3-2-4-7-13)27-16-10-9-15(21(22,23)24)17(28-16)19(30)14-8-5-11-26-20(14)25;21-20(22,23)15-6-7-16(27-11-13-4-1-3-12(9-13)10-24)28-17(15)18(29)14-5-2-8-26-19(14)25;;;;;;;;;;/h3-7,10,12-13,15-16,25H,8-9,11,14H2,1-2H3,(H2,24,26);2-12,18,29H,1H3,(H2,25,26)(H,27,28);2,5-8,12-13H,1,3-4,9-11,24H2,(H2,25,26)(H,27,28);10*1H/t16-;12?,18-;;;;;;;;;;;/m01.........../s1.
What are the key properties of [6-[[3-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[5-(furan-2-yl)-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-4-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[[(1S)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen?
[6-[[3-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[5-(furan-2-yl)-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-4-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[[(1S)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen has a molecular weight of 1249.51 g/mol, XLogP of 13.16, 18 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[3-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[5-(furan-2-yl)-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-4-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[[(1S)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen is sourced from PubChem (CID 159879734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).