N-methyl-N-[[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]propan-2-amine;tris(2,2,2-trifluoroacetic acid)

C23H29F9N6O6 — CID 118747117

IUPACN-methyl-N-[[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]propan-2-amine;tris(2,2,2-trifluoroacetic acid)
SMILESCC(C)N(C)Cc1nnn2c1CN(Cc1cccnc1)CCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N6.3C2HF3O2/c1-14(2)21(3)12-16-17-13-22(8-5-9-23(17)20-19-16)11-15-6-4-7-18-10-15;3*3-2(4,5)1(6)7/h4,6-7,10,14H,5,8-9,11-13H2,1-3H3;3*(H,6,7)
InChIKeyJHIKCNABQNALGM-UHFFFAOYSA-N
MW656.50 g/mol
LogP3.82
Rot. Bonds5

About N-methyl-N-[[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]propan-2-amine;tris(2,2,2-trifluoroacetic acid)

N-methyl-N-[[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]propan-2-amine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747117) has the molecular formula C23H29F9N6O6 and a molecular weight of 656.50 g/mol. Its IUPAC name is N-methyl-N-[[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]propan-2-amine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-methyl-N-[[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]propan-2-amine;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747117
Molecular FormulaC23H29F9N6O6
Molecular Weight656.50 g/mol
Exact Mass656.20
IUPAC NameN-methyl-N-[[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]propan-2-amine;tris(2,2,2-trifluoroacetic acid)
SMILESCC(C)N(C)Cc1nnn2c1CN(Cc1cccnc1)CCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N6.3C2HF3O2/c1-14(2)21(3)12-16-17-13-22(8-5-9-23(17)20-19-16)11-15-6-4-7-18-10-15;3*3-2(4,5)1(6)7/h4,6-7,10,14H,5,8-9,11-13H2,1-3H3;3*(H,6,7)
InChIKeyJHIKCNABQNALGM-UHFFFAOYSA-N
XLogP3.82
TPSA161.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.50
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-methyl-N-[[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]propan-2-amine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]propan-2-amine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-methyl-N-[[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]propan-2-amine;tris(2,2,2-trifluoroacetic acid) (CID 118747117) is N-methyl-N-[[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]propan-2-amine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-methyl-N-[[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]propan-2-amine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-methyl-N-[[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]propan-2-amine;tris(2,2,2-trifluoroacetic acid) is CC(C)N(C)Cc1nnn2c1CN(Cc1cccnc1)CCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-N-[[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]propan-2-amine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is JHIKCNABQNALGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6.3C2HF3O2/c1-14(2)21(3)12-16-17-13-22(8-5-9-23(17)20-19-16)11-15-6-4-7-18-10-15;3*3-2(4,5)1(6)7/h4,6-7,10,14H,5,8-9,11-13H2,1-3H3;3*(H,6,7).
What are the key properties of N-methyl-N-[[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]propan-2-amine;tris(2,2,2-trifluoroacetic acid)?
N-methyl-N-[[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]propan-2-amine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 656.50 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]propan-2-amine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).