[3-(cyclopropylmethoxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-quinolin-8-ylmethanone;2,2,2-trifluoroacetic acid

C22H22F3N5O4 — CID 155838774

IUPAC[3-(cyclopropylmethoxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-quinolin-8-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccc2cccnc12)N1CCn2nnc(COCC3CC3)c2C1
InChIInChI=1S/C20H21N5O2.C2HF3O2/c26-20(16-5-1-3-15-4-2-8-21-19(15)16)24-9-10-25-18(11-24)17(22-23-25)13-27-12-14-6-7-14;3-2(4,5)1(6)7/h1-5,8,14H,6-7,9-13H2;(H,6,7)
InChIKeyHOOIDGCVHLEQHR-UHFFFAOYSA-N
MW477.44 g/mol
LogP3.04
Rot. Bonds5

About [3-(cyclopropylmethoxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-quinolin-8-ylmethanone;2,2,2-trifluoroacetic acid

[3-(cyclopropylmethoxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-quinolin-8-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155838774) has the molecular formula C22H22F3N5O4 and a molecular weight of 477.44 g/mol. Its IUPAC name is [3-(cyclopropylmethoxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-quinolin-8-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-(cyclopropylmethoxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-quinolin-8-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155838774
Molecular FormulaC22H22F3N5O4
Molecular Weight477.44 g/mol
Exact Mass477.16
IUPAC Name[3-(cyclopropylmethoxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-quinolin-8-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccc2cccnc12)N1CCn2nnc(COCC3CC3)c2C1
InChIInChI=1S/C20H21N5O2.C2HF3O2/c26-20(16-5-1-3-15-4-2-8-21-19(15)16)24-9-10-25-18(11-24)17(22-23-25)13-27-12-14-6-7-14;3-2(4,5)1(6)7/h1-5,8,14H,6-7,9-13H2;(H,6,7)
InChIKeyHOOIDGCVHLEQHR-UHFFFAOYSA-N
XLogP3.04
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(cyclopropylmethoxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-(2-fluorophenyl)methanone
CID 97413535
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-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone
CID 97381511
(1-methylpyrrol-2-yl)-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 118745173
(4-aminopiperidin-1-yl)-quinolin-8-ylmethanone;dihydrochloride
CID 119375001
1,3-benzodioxol-5-yl-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 155841564
3-(cyclopropylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97381503
[4-(ethylaminomethyl)piperidin-1-yl]-quinolin-8-ylmethanone
CID 119646450
[3-(aminomethyl)piperidin-1-yl]-quinolin-8-ylmethanone;dihydrochloride
CID 119464977
[4-(methylamino)piperidin-1-yl]-quinolin-8-ylmethanone;dihydrochloride
CID 119562051
(3-hydroxypyrrolidin-1-yl)-quinolin-8-ylmethanone
CID 62917957
(3,5-difluorophenyl)-[3-(pyridin-2-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone
CID 97405121

Frequently Asked Questions

What is the IUPAC name of [3-(cyclopropylmethoxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-quinolin-8-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-(cyclopropylmethoxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-quinolin-8-ylmethanone;2,2,2-trifluoroacetic acid (CID 155838774) is [3-(cyclopropylmethoxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-quinolin-8-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-(cyclopropylmethoxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-quinolin-8-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-(cyclopropylmethoxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-quinolin-8-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccc2cccnc12)N1CCn2nnc(COCC3CC3)c2C1.
What is the InChIKey of [3-(cyclopropylmethoxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-quinolin-8-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is HOOIDGCVHLEQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2.C2HF3O2/c26-20(16-5-1-3-15-4-2-8-21-19(15)16)24-9-10-25-18(11-24)17(22-23-25)13-27-12-14-6-7-14;3-2(4,5)1(6)7/h1-5,8,14H,6-7,9-13H2;(H,6,7).
What are the key properties of [3-(cyclopropylmethoxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-quinolin-8-ylmethanone;2,2,2-trifluoroacetic acid?
[3-(cyclopropylmethoxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-quinolin-8-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 477.44 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopropylmethoxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-quinolin-8-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).