8-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C23H26F3N5O — CID 163236344

IUPAC8-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2[nH]c(C(F)(F)F)cc12.c1ccc2c(c1)CC[C@H](N1C3CCC1COC3)C2
InChIInChI=1S/C16H21NO.C7H5F3N4/c1-2-4-13-9-14(6-5-12(13)3-1)17-15-7-8-16(17)11-18-10-15;8-7(9,10)4-1-3-5(11)12-2-13-6(3)14-4/h1-4,14-16H,5-11H2;1-2H,(H3,11,12,13,14)/t14-,15?,16?;/m0./s1
InChIKeyFGGORJIPNYZLOQ-UFGPFPEKSA-N
MW445.49 g/mol
LogP3.97
Rot. Bonds1

About 8-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

8-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 163236344) has the molecular formula C23H26F3N5O and a molecular weight of 445.49 g/mol. Its IUPAC name is 8-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name8-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID163236344
Molecular FormulaC23H26F3N5O
Molecular Weight445.49 g/mol
Exact Mass445.21
IUPAC Name8-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2[nH]c(C(F)(F)F)cc12.c1ccc2c(c1)CC[C@H](N1C3CCC1COC3)C2
InChIInChI=1S/C16H21NO.C7H5F3N4/c1-2-4-13-9-14(6-5-12(13)3-1)17-15-7-8-16(17)11-18-10-15;8-7(9,10)4-1-3-5(11)12-2-13-6(3)14-4/h1-4,14-16H,5-11H2;1-2H,(H3,11,12,13,14)/t14-,15?,16?;/m0./s1
InChIKeyFGGORJIPNYZLOQ-UFGPFPEKSA-N
XLogP3.97
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 8-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 163236344) is 8-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 8-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 8-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2[nH]c(C(F)(F)F)cc12.c1ccc2c(c1)CC[C@H](N1C3CCC1COC3)C2.
What is the InChIKey of 8-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is FGGORJIPNYZLOQ-UFGPFPEKSA-N. The full InChI is InChI=1S/C16H21NO.C7H5F3N4/c1-2-4-13-9-14(6-5-12(13)3-1)17-15-7-8-16(17)11-18-10-15;8-7(9,10)4-1-3-5(11)12-2-13-6(3)14-4/h1-4,14-16H,5-11H2;1-2H,(H3,11,12,13,14)/t14-,15?,16?;/m0./s1.
What are the key properties of 8-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
8-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 445.49 g/mol, XLogP of 3.97, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 163236344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).