1-[[8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylic acid

C17H18F5N5O3 — CID 129216589

IUPAC1-[[8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESO=C(O)N1CC2CCC(Nc3nc4c(OCC(F)(F)C(F)(F)F)cccn4n3)(C2)C1
InChIInChI=1S/C17H18F5N5O3/c18-16(19,17(20,21)22)9-30-11-2-1-5-27-12(11)23-13(25-27)24-15-4-3-10(6-15)7-26(8-15)14(28)29/h1-2,5,10H,3-4,6-9H2,(H,24,25)(H,28,29)
InChIKeyPLKWFHWWCXRHOT-UHFFFAOYSA-N
MW435.35 g/mol
LogP3.25
Rot. Bonds5

About 1-[[8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylic acid

1-[[8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 129216589) has the molecular formula C17H18F5N5O3 and a molecular weight of 435.35 g/mol. Its IUPAC name is 1-[[8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name1-[[8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID129216589
Molecular FormulaC17H18F5N5O3
Molecular Weight435.35 g/mol
Exact Mass435.13
IUPAC Name1-[[8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESO=C(O)N1CC2CCC(Nc3nc4c(OCC(F)(F)C(F)(F)F)cccn4n3)(C2)C1
InChIInChI=1S/C17H18F5N5O3/c18-16(19,17(20,21)22)9-30-11-2-1-5-27-12(11)23-13(25-27)24-15-4-3-10(6-15)7-26(8-15)14(28)29/h1-2,5,10H,3-4,6-9H2,(H,24,25)(H,28,29)
InChIKeyPLKWFHWWCXRHOT-UHFFFAOYSA-N
XLogP3.25
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-[[8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylic acid with MolForge

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Related Compounds

8-(2,2,3,3,3-pentafluoropropoxy)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 129216702
N-[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 137379538
N-[3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 129216536
N-[(1S,5R)-3-(3-fluoro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 129232179
N-[(5S,8S)-3-(3-fluoro-4-pyridinyl)-1-methanimidoyl-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 145325319
8-(2,2-difluoroethoxy)-N-[(5S)-8-methyl-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 129232005
(5R,6S)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[8-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-azatricyclo[4.3.0.01,4]nonan-5-amine
CID 163844525
4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-1-carboxylic acid
CID 141155636
N-[3-(3-methyl-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 129216713
(3R,4R,5S)-7-(3-methyl-1,2-oxazol-5-yl)-N-[8-[[1-(trifluoromethyl)cyclopropyl]methoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-7-azatricyclo[3.3.0.01,3]octan-4-amine
CID 145325340
(4S,6R)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-N-(8-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-8-azatricyclo[4.3.0.01,4]nonan-5-amine
CID 126714213
8-(iodomethoxy)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 172730406

Frequently Asked Questions

What is the IUPAC name of 1-[[8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 1-[[8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 129216589) is 1-[[8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 1-[[8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 1-[[8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylic acid is O=C(O)N1CC2CCC(Nc3nc4c(OCC(F)(F)C(F)(F)F)cccn4n3)(C2)C1.
What is the InChIKey of 1-[[8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is PLKWFHWWCXRHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F5N5O3/c18-16(19,17(20,21)22)9-30-11-2-1-5-27-12(11)23-13(25-27)24-15-4-3-10(6-15)7-26(8-15)14(28)29/h1-2,5,10H,3-4,6-9H2,(H,24,25)(H,28,29).
What are the key properties of 1-[[8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylic acid?
1-[[8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 435.35 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 129216589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).