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

C21H25F9N6O6 — CID 118747119

IUPACN,N-dimethyl-1-[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanamine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(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/C15H22N6.3C2HF3O2/c1-19(2)11-14-15-12-20(7-4-8-21(15)18-17-14)10-13-5-3-6-16-9-13;3*3-2(4,5)1(6)7/h3,5-6,9H,4,7-8,10-12H2,1-2H3;3*(H,6,7)
InChIKeyNDZJJTVSQQPMEB-UHFFFAOYSA-N
MW628.45 g/mol
LogP3.04
Rot. Bonds4

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

N,N-dimethyl-1-[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanamine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747119) has the molecular formula C21H25F9N6O6 and a molecular weight of 628.45 g/mol. Its IUPAC name is N,N-dimethyl-1-[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanamine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N-dimethyl-1-[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanamine;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747119
Molecular FormulaC21H25F9N6O6
Molecular Weight628.45 g/mol
Exact Mass628.17
IUPAC NameN,N-dimethyl-1-[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanamine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(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/C15H22N6.3C2HF3O2/c1-19(2)11-14-15-12-20(7-4-8-21(15)18-17-14)10-13-5-3-6-16-9-13;3*3-2(4,5)1(6)7/h3,5-6,9H,4,7-8,10-12H2,1-2H3;3*(H,6,7)
InChIKeyNDZJJTVSQQPMEB-UHFFFAOYSA-N
XLogP3.04
TPSA161.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.45
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanamine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N-dimethyl-1-[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanamine;tris(2,2,2-trifluoroacetic acid) (CID 118747119) is N,N-dimethyl-1-[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanamine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N-dimethyl-1-[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanamine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N-dimethyl-1-[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanamine;tris(2,2,2-trifluoroacetic acid) is CN(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,N-dimethyl-1-[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanamine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is NDZJJTVSQQPMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6.3C2HF3O2/c1-19(2)11-14-15-12-20(7-4-8-21(15)18-17-14)10-13-5-3-6-16-9-13;3*3-2(4,5)1(6)7/h3,5-6,9H,4,7-8,10-12H2,1-2H3;3*(H,6,7).
What are the key properties of N,N-dimethyl-1-[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanamine;tris(2,2,2-trifluoroacetic acid)?
N,N-dimethyl-1-[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanamine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 628.45 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanamine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).