[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid

C20H25F3N6O4 — CID 154884763

IUPAC[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOc1nc2c(cc1C(=O)N1CCC(n3cc(CN)nn3)CC1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O2.C2HF3O2/c1-26-17-15(9-12-3-2-4-16(12)20-17)18(25)23-7-5-14(6-8-23)24-11-13(10-19)21-22-24;3-2(4,5)1(6)7/h9,11,14H,2-8,10,19H2,1H3;(H,6,7)
InChIKeyGSBLIAATQAHOAH-UHFFFAOYSA-N
MW470.45 g/mol
LogP1.74
Rot. Bonds4

About [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid

[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 154884763) has the molecular formula C20H25F3N6O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID154884763
Molecular FormulaC20H25F3N6O4
Molecular Weight470.45 g/mol
Exact Mass470.19
IUPAC Name[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOc1nc2c(cc1C(=O)N1CCC(n3cc(CN)nn3)CC1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O2.C2HF3O2/c1-26-17-15(9-12-3-2-4-16(12)20-17)18(25)23-7-5-14(6-8-23)24-11-13(10-19)21-22-24;3-2(4,5)1(6)7/h9,11,14H,2-8,10,19H2,1H3;(H,6,7)
InChIKeyGSBLIAATQAHOAH-UHFFFAOYSA-N
XLogP1.74
TPSA136.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-[4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 72882144
[4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone
CID 72850348
[4-[(R)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone
CID 97113772
(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone
CID 146046520
[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone
CID 162625577
[1-[1-[(4-cyclopentyloxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 154888429
[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone
CID 118760599
(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-[2-[2-(2-methoxyethyl)tetrazol-5-yl]morpholin-4-yl]methanone
CID 155497460
1-[1-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154885530
5-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 50970381
[1-[1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154888404
[(1R,6S)-7-[(2,3-difluorophenyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone
CID 138807653

Frequently Asked Questions

What is the IUPAC name of [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 154884763) is [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid is COc1nc2c(cc1C(=O)N1CCC(n3cc(CN)nn3)CC1)CCC2.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is GSBLIAATQAHOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2.C2HF3O2/c1-26-17-15(9-12-3-2-4-16(12)20-17)18(25)23-7-5-14(6-8-23)24-11-13(10-19)21-22-24;3-2(4,5)1(6)7/h9,11,14H,2-8,10,19H2,1H3;(H,6,7).
What are the key properties of [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid?
[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 470.45 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154884763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).