N-[(3aS,4R)-2-(3-methyl-1,2-oxazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C21H25F3N6O2 — CID 129232171

IUPACN-[(3aS,4R)-2-(3-methyl-1,2-oxazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1cc(N2CC3CCC[C@@H](Nc4nc5c(OC(C)C(F)(F)F)cccn5n4)[C@@H]3C2)on1
InChIInChI=1S/C21H25F3N6O2/c1-12-9-18(32-28-12)29-10-14-5-3-6-16(15(14)11-29)25-20-26-19-17(7-4-8-30(19)27-20)31-13(2)21(22,23)24/h4,7-9,13-16H,3,5-6,10-11H2,1-2H3,(H,25,27)/t13?,14?,15-,16-/m1/s1
InChIKeyZXANYYIVXOAVQB-QDIHITRGSA-N
MW450.47 g/mol
LogP4.07
Rot. Bonds5

About N-[(3aS,4R)-2-(3-methyl-1,2-oxazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

N-[(3aS,4R)-2-(3-methyl-1,2-oxazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 129232171) has the molecular formula C21H25F3N6O2 and a molecular weight of 450.47 g/mol. Its IUPAC name is N-[(3aS,4R)-2-(3-methyl-1,2-oxazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[(3aS,4R)-2-(3-methyl-1,2-oxazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID129232171
Molecular FormulaC21H25F3N6O2
Molecular Weight450.47 g/mol
Exact Mass450.20
IUPAC NameN-[(3aS,4R)-2-(3-methyl-1,2-oxazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1cc(N2CC3CCC[C@@H](Nc4nc5c(OC(C)C(F)(F)F)cccn5n4)[C@@H]3C2)on1
InChIInChI=1S/C21H25F3N6O2/c1-12-9-18(32-28-12)29-10-14-5-3-6-16(15(14)11-29)25-20-26-19-17(7-4-8-30(19)27-20)31-13(2)21(22,23)24/h4,7-9,13-16H,3,5-6,10-11H2,1-2H3,(H,25,27)/t13?,14?,15-,16-/m1/s1
InChIKeyZXANYYIVXOAVQB-QDIHITRGSA-N
XLogP4.07
TPSA80.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(3aS,4R)-2-(3-methyl-1,2-oxazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4R)-2-(3-methyl-1,2-oxazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of N-[(3aS,4R)-2-(3-methyl-1,2-oxazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 129232171) is N-[(3aS,4R)-2-(3-methyl-1,2-oxazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for N-[(3aS,4R)-2-(3-methyl-1,2-oxazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for N-[(3aS,4R)-2-(3-methyl-1,2-oxazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is Cc1cc(N2CC3CCC[C@@H](Nc4nc5c(OC(C)C(F)(F)F)cccn5n4)[C@@H]3C2)on1.
What is the InChIKey of N-[(3aS,4R)-2-(3-methyl-1,2-oxazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is ZXANYYIVXOAVQB-QDIHITRGSA-N. The full InChI is InChI=1S/C21H25F3N6O2/c1-12-9-18(32-28-12)29-10-14-5-3-6-16(15(14)11-29)25-20-26-19-17(7-4-8-30(19)27-20)31-13(2)21(22,23)24/h4,7-9,13-16H,3,5-6,10-11H2,1-2H3,(H,25,27)/t13?,14?,15-,16-/m1/s1.
What are the key properties of N-[(3aS,4R)-2-(3-methyl-1,2-oxazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
N-[(3aS,4R)-2-(3-methyl-1,2-oxazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 450.47 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4R)-2-(3-methyl-1,2-oxazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 129232171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).