N,N-dimethyl-2-[[N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

C20H27F3IN7O — CID 110043312

IUPACN,N-dimethyl-2-[[N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCc1nc2n(n1)CCCC2N/C(=N/Cc1cccc(C(F)(F)F)c1)NCC(=O)N(C)C.I
InChIInChI=1S/C20H26F3N7O.HI/c1-13-26-18-16(8-5-9-30(18)28-13)27-19(25-12-17(31)29(2)3)24-11-14-6-4-7-15(10-14)20(21,22)23;/h4,6-7,10,16H,5,8-9,11-12H2,1-3H3,(H2,24,25,27);1H
InChIKeyQYXFDEDODRQWEP-UHFFFAOYSA-N
MW565.38 g/mol
LogP2.88
Rot. Bonds5

About N,N-dimethyl-2-[[N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 110043312) has the molecular formula C20H27F3IN7O and a molecular weight of 565.38 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID110043312
Molecular FormulaC20H27F3IN7O
Molecular Weight565.38 g/mol
Exact Mass565.13
IUPAC NameN,N-dimethyl-2-[[N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCc1nc2n(n1)CCCC2N/C(=N/Cc1cccc(C(F)(F)F)c1)NCC(=O)N(C)C.I
InChIInChI=1S/C20H26F3N7O.HI/c1-13-26-18-16(8-5-9-30(18)28-13)27-19(25-12-17(31)29(2)3)24-11-14-6-4-7-15(10-14)20(21,22)23;/h4,6-7,10,16H,5,8-9,11-12H2,1-3H3,(H2,24,25,27);1H
InChIKeyQYXFDEDODRQWEP-UHFFFAOYSA-N
XLogP2.88
TPSA87.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[N-(1-cyclopropylpiperidin-4-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110038883
2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111268519
2-[[N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047683
N,N-dimethyl-2-[[N-(3-piperidin-1-ylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 110035748
2-[1-[N-[2-(dimethylamino)-2-oxoethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide
CID 110044464
N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111494859
2-[[C-[3-(diethylamino)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide
CID 110039071
N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111770127
2-[[(cyclohexylmethylamino)-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110043349
2-[[C-[3-(diethylaminomethyl)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide
CID 110042138
2-[[N-cyclopentyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842511
N,N-dimethyl-2-[[N-[(2-methylpyrazol-3-yl)methyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111863183

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 110043312) is N,N-dimethyl-2-[[N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is Cc1nc2n(n1)CCCC2N/C(=N/Cc1cccc(C(F)(F)F)c1)NCC(=O)N(C)C.I.
What is the InChIKey of N,N-dimethyl-2-[[N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is QYXFDEDODRQWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N7O.HI/c1-13-26-18-16(8-5-9-30(18)28-13)27-19(25-12-17(31)29(2)3)24-11-14-6-4-7-15(10-14)20(21,22)23;/h4,6-7,10,16H,5,8-9,11-12H2,1-3H3,(H2,24,25,27);1H.
What are the key properties of N,N-dimethyl-2-[[N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 565.38 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 110043312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).