3-(cyclopropylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C21H25F6N5O5 — CID 155829444

IUPAC3-(cyclopropylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCCn3nnc(COCC4CC4)c3C2)nc1
InChIInChI=1S/C17H23N5O.2C2HF3O2/c1-2-7-18-15(4-1)10-21-8-3-9-22-17(11-21)16(19-20-22)13-23-12-14-5-6-14;2*3-2(4,5)1(6)7/h1-2,4,7,14H,3,5-6,8-13H2;2*(H,6,7)
InChIKeyMUYGNTTWLDRFIS-UHFFFAOYSA-N
MW541.45 g/mol
LogP3.27
Rot. Bonds6

About 3-(cyclopropylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

3-(cyclopropylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829444) has the molecular formula C21H25F6N5O5 and a molecular weight of 541.45 g/mol. Its IUPAC name is 3-(cyclopropylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(cyclopropylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155829444
Molecular FormulaC21H25F6N5O5
Molecular Weight541.45 g/mol
Exact Mass541.18
IUPAC Name3-(cyclopropylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCCn3nnc(COCC4CC4)c3C2)nc1
InChIInChI=1S/C17H23N5O.2C2HF3O2/c1-2-7-18-15(4-1)10-21-8-3-9-22-17(11-21)16(19-20-22)13-23-12-14-5-6-14;2*3-2(4,5)1(6)7/h1-2,4,7,14H,3,5-6,8-13H2;2*(H,6,7)
InChIKeyMUYGNTTWLDRFIS-UHFFFAOYSA-N
XLogP3.27
TPSA130.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(cyclopropylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97381503
[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone
CID 97381511
[3-(cyclopropylmethoxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-quinolin-8-ylmethanone;2,2,2-trifluoroacetic acid
CID 155838774
7-(pyridin-2-ylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155862056
2-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid
CID 155856931
7-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 155863193
2-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]pyridine;oxalic acid
CID 71784909
[3-(cyclopropylmethoxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-(2-fluorophenyl)methanone
CID 97413535
1-[[8-(pyridin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155835702
(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155835093
3-(methoxymethyl)-1-propan-2-yl-6-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746180
[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol;2,2,2-trifluoroacetic acid
CID 155843867

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 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) is 3-(cyclopropylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-(cyclopropylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-(cyclopropylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCCn3nnc(COCC4CC4)c3C2)nc1.
What is the InChIKey of 3-(cyclopropylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MUYGNTTWLDRFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O.2C2HF3O2/c1-2-7-18-15(4-1)10-21-8-3-9-22-17(11-21)16(19-20-22)13-23-12-14-5-6-14;2*3-2(4,5)1(6)7/h1-2,4,7,14H,3,5-6,8-13H2;2*(H,6,7).
What are the key properties of 3-(cyclopropylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
3-(cyclopropylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 541.45 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).