[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid

C19H22F3N5O4 — CID 155825305

IUPAC[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCCn2nnc(COCC3CC3)c2C1
InChIInChI=1S/C17H21N5O2.C2HF3O2/c23-17(14-3-1-6-18-9-14)21-7-2-8-22-16(10-21)15(19-20-22)12-24-11-13-4-5-13;3-2(4,5)1(6)7/h1,3,6,9,13H,2,4-5,7-8,10-12H2;(H,6,7)
InChIKeyZCNJOMZWQFUQSD-UHFFFAOYSA-N
MW441.41 g/mol
LogP2.28
Rot. Bonds5

About [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid

[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155825305) has the molecular formula C19H22F3N5O4 and a molecular weight of 441.41 g/mol. Its IUPAC name is [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155825305
Molecular FormulaC19H22F3N5O4
Molecular Weight441.41 g/mol
Exact Mass441.16
IUPAC Name[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCCn2nnc(COCC3CC3)c2C1
InChIInChI=1S/C17H21N5O2.C2HF3O2/c23-17(14-3-1-6-18-9-14)21-7-2-8-22-16(10-21)15(19-20-22)12-24-11-13-4-5-13;3-2(4,5)1(6)7/h1,3,6,9,13H,2,4-5,7-8,10-12H2;(H,6,7)
InChIKeyZCNJOMZWQFUQSD-UHFFFAOYSA-N
XLogP2.28
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155825305) is [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCCn2nnc(COCC3CC3)c2C1.
What is the InChIKey of [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZCNJOMZWQFUQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2.C2HF3O2/c23-17(14-3-1-6-18-9-14)21-7-2-8-22-16(10-21)15(19-20-22)12-24-11-13-4-5-13;3-2(4,5)1(6)7/h1,3,6,9,13H,2,4-5,7-8,10-12H2;(H,6,7).
What are the key properties of [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid?
[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 441.41 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).