[6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone

C21H25F3N4O — CID 158191323

IUPAC[6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone
SMILESCc1ncccc1C(=O)c1nc(NCC2CCC(CN)CC2)ccc1C(F)(F)F
InChIInChI=1S/C21H25F3N4O/c1-13-16(3-2-10-26-13)20(29)19-17(21(22,23)24)8-9-18(28-19)27-12-15-6-4-14(11-25)5-7-15/h2-3,8-10,14-15H,4-7,11-12,25H2,1H3,(H,27,28)
InChIKeyMAQRPAOSEMLJNE-UHFFFAOYSA-N
MW406.45 g/mol
LogP4.21
Rot. Bonds6

About [6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone

[6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone (PubChem CID 158191323) has the molecular formula C21H25F3N4O and a molecular weight of 406.45 g/mol. Its IUPAC name is [6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone
PubChem CID158191323
Molecular FormulaC21H25F3N4O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC Name[6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone
SMILESCc1ncccc1C(=O)c1nc(NCC2CCC(CN)CC2)ccc1C(F)(F)F
InChIInChI=1S/C21H25F3N4O/c1-13-16(3-2-10-26-13)20(29)19-17(21(22,23)24)8-9-18(28-19)27-12-15-6-4-14(11-25)5-7-15/h2-3,8-10,14-15H,4-7,11-12,25H2,1H3,(H,27,28)
InChIKeyMAQRPAOSEMLJNE-UHFFFAOYSA-N
XLogP4.21
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone with MolForge

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Related Compounds

(2-amino-3-pyridinyl)-[6-(piperidin-3-ylmethylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone
CID 67739867
[6-[[(1S)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
CID 162136037
[6-[[(2S)-2-amino-3-methylbutyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;molecular hydrogen
CID 160611907
[6-(3-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
CID 159617044
N-[(4-methylcyclohexyl)methyl]-3-(trifluoromethyl)pyridin-2-amine
CID 63539836
[6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
CID 159182501
[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(2-methyl-3-pyridinyl)methanone
CID 106971848
(5-chlorothiophen-2-yl)-(2-methyl-3-pyridinyl)methanone
CID 105122606
2-[(4-hydroxycyclohexyl)methylamino]pyridine-3-carboxamide
CID 114147498
6-(cyclopropylmethylamino)-2-methylpyridine-3-sulfonyl chloride
CID 58327505
[2-(3-aminopropylamino)-1,3-thiazol-5-yl]-(2-methyl-3-pyridinyl)methanone
CID 23442752
ethyl 2-(thian-4-ylmethylamino)pyridine-3-carboxylate
CID 104695484

Frequently Asked Questions

What is the IUPAC name of [6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone?
The IUPAC name of [6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone (CID 158191323) is [6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone?
The canonical SMILES for [6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone is Cc1ncccc1C(=O)c1nc(NCC2CCC(CN)CC2)ccc1C(F)(F)F.
What is the InChIKey of [6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone?
The InChIKey is MAQRPAOSEMLJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O/c1-13-16(3-2-10-26-13)20(29)19-17(21(22,23)24)8-9-18(28-19)27-12-15-6-4-14(11-25)5-7-15/h2-3,8-10,14-15H,4-7,11-12,25H2,1H3,(H,27,28).
What are the key properties of [6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone?
[6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone has a molecular weight of 406.45 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 158191323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).