(8S)-N-[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C24H26F3N7O — CID 162784601

IUPAC(8S)-N-[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3n(n2)CCC[C@@H]3Oc2ccc(F)c(F)c2F)cnn1
InChIInChI=1S/C24H26F3N7O/c1-13-9-16(10-28-31-13)33-11-14-4-5-15(12-33)22(14)29-24-30-23-19(3-2-8-34(23)32-24)35-18-7-6-17(25)20(26)21(18)27/h6-7,9-10,14-15,19,22H,2-5,8,11-12H2,1H3,(H,29,32)/t14-,15+,19-,22?/m0/s1
InChIKeyCJCYKKFCAIEBPU-BQXYONTDSA-N
MW485.51 g/mol
LogP4.03
Rot. Bonds5

About (8S)-N-[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine

(8S)-N-[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 162784601) has the molecular formula C24H26F3N7O and a molecular weight of 485.51 g/mol. Its IUPAC name is (8S)-N-[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name(8S)-N-[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID162784601
Molecular FormulaC24H26F3N7O
Molecular Weight485.51 g/mol
Exact Mass485.22
IUPAC Name(8S)-N-[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3n(n2)CCC[C@@H]3Oc2ccc(F)c(F)c2F)cnn1
InChIInChI=1S/C24H26F3N7O/c1-13-9-16(10-28-31-13)33-11-14-4-5-15(12-33)22(14)29-24-30-23-19(3-2-8-34(23)32-24)35-18-7-6-17(25)20(26)21(18)27/h6-7,9-10,14-15,19,22H,2-5,8,11-12H2,1H3,(H,29,32)/t14-,15+,19-,22?/m0/s1
InChIKeyCJCYKKFCAIEBPU-BQXYONTDSA-N
XLogP4.03
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (8S)-N-[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine with MolForge

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Related Compounds

(8R)-8-(3,4-difluorophenoxy)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 154938029
(9R)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 139488618
(9R)-9-(3-chloro-5-fluorophenyl)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 166896485
(9S)-9-(3-chloro-5-fluorophenyl)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 166896486
(9R)-9-(3-chloro-5-fluorophenyl)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-amine
CID 156757171
N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine
CID 162471325
(9R)-N-[(1S,5R)-3-(6-chloropyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-9-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;(9R)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-9-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 139488621
N-[(5S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazol-2-amine
CID 166878679
9-(4-chlorophenyl)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;(9R)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-9-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 139488725
N-[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 146306631
8-(2-chloro-4-fluorophenyl)-N-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 126674451
(9R)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-9-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 139488635

Frequently Asked Questions

What is the IUPAC name of (8S)-N-[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of (8S)-N-[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 162784601) is (8S)-N-[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for (8S)-N-[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for (8S)-N-[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine is Cc1cc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3n(n2)CCC[C@@H]3Oc2ccc(F)c(F)c2F)cnn1.
What is the InChIKey of (8S)-N-[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is CJCYKKFCAIEBPU-BQXYONTDSA-N. The full InChI is InChI=1S/C24H26F3N7O/c1-13-9-16(10-28-31-13)33-11-14-4-5-15(12-33)22(14)29-24-30-23-19(3-2-8-34(23)32-24)35-18-7-6-17(25)20(26)21(18)27/h6-7,9-10,14-15,19,22H,2-5,8,11-12H2,1H3,(H,29,32)/t14-,15+,19-,22?/m0/s1.
What are the key properties of (8S)-N-[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
(8S)-N-[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 485.51 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenoxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 162784601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).