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

C19H22F3N5O4 — CID 155842100

IUPAC[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccn1)N1CCCn2nnc(COCC3CC3)c2C1
InChIInChI=1S/C17H21N5O2.C2HF3O2/c23-17(14-4-1-2-7-18-14)21-8-3-9-22-16(10-21)15(19-20-22)12-24-11-13-5-6-13;3-2(4,5)1(6)7/h1-2,4,7,13H,3,5-6,8-12H2;(H,6,7)
InChIKeySTFCJCCFFFNLNH-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-2-ylmethanone;2,2,2-trifluoroacetic acid

[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155842100) 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-2-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-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155842100
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-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccn1)N1CCCn2nnc(COCC3CC3)c2C1
InChIInChI=1S/C17H21N5O2.C2HF3O2/c23-17(14-4-1-2-7-18-14)21-8-3-9-22-16(10-21)15(19-20-22)12-24-11-13-5-6-13;3-2(4,5)1(6)7/h1-2,4,7,13H,3,5-6,8-12H2;(H,6,7)
InChIKeySTFCJCCFFFNLNH-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-2-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[3-(2-Hydroxyethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone
CID 97517029
[3-(2-Hydroxyethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 118742760
3-(Cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118744420
3-(Cyclopropylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118746721
[3-[2-(Dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-(2-fluoro-4-pyridinyl)methanone
CID 129555752
2-(5-Fluoro-2-pyridinyl)-1-[3-(prop-2-enoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 131682048
[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
[1-(cyclopropylmethyl)-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155828339
3-(Cyclopropylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155829444
[3-[2-(Dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155833114
[3-(Cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155849875
N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
CID 155854172

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-2-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-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155842100) is [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-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-2-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-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccccn1)N1CCCn2nnc(COCC3CC3)c2C1.
What is the InChIKey of [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is STFCJCCFFFNLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2.C2HF3O2/c23-17(14-4-1-2-7-18-14)21-8-3-9-22-16(10-21)15(19-20-22)12-24-11-13-5-6-13;3-2(4,5)1(6)7/h1-2,4,7,13H,3,5-6,8-12H2;(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-2-ylmethanone;2,2,2-trifluoroacetic acid?
[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-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-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).