3-[(7R)-7-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-amine

C22H24F3N4O+ — CID 156837979

IUPAC3-[(7R)-7-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-amine
SMILESNc1c2cc(C(F)(F)F)[nH]c2nc[n+]1-c1cccc2c1C[C@H](C1CCOCC1)CC2
InChIInChI=1S/C22H23F3N4O/c23-22(24,25)19-11-17-20(26)29(12-27-21(17)28-19)18-3-1-2-14-4-5-15(10-16(14)18)13-6-8-30-9-7-13/h1-3,11-13,15H,4-10H2,(H2,26,28)/p+1/t15-/m1/s1
InChIKeyVTKVFIRWIYECQP-OAHLLOKOSA-O
MW417.46 g/mol
LogP3.97
Rot. Bonds2

About 3-[(7R)-7-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-amine

3-[(7R)-7-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-amine (PubChem CID 156837979) has the molecular formula C22H24F3N4O+ and a molecular weight of 417.46 g/mol. Its IUPAC name is 3-[(7R)-7-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-amine.

Molecular Properties

Compound Name3-[(7R)-7-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-amine
PubChem CID156837979
Molecular FormulaC22H24F3N4O+
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name3-[(7R)-7-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-amine
SMILESNc1c2cc(C(F)(F)F)[nH]c2nc[n+]1-c1cccc2c1C[C@H](C1CCOCC1)CC2
InChIInChI=1S/C22H23F3N4O/c23-22(24,25)19-11-17-20(26)29(12-27-21(17)28-19)18-3-1-2-14-4-5-15(10-16(14)18)13-6-8-30-9-7-13/h1-3,11-13,15H,4-10H2,(H2,26,28)/p+1/t15-/m1/s1
InChIKeyVTKVFIRWIYECQP-OAHLLOKOSA-O
XLogP3.97
TPSA67.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(7R)-7-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-amine?
The IUPAC name of 3-[(7R)-7-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-amine (CID 156837979) is 3-[(7R)-7-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-amine.
What is the SMILES notation for 3-[(7R)-7-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-amine?
The canonical SMILES for 3-[(7R)-7-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-amine is Nc1c2cc(C(F)(F)F)[nH]c2nc[n+]1-c1cccc2c1C[C@H](C1CCOCC1)CC2.
What is the InChIKey of 3-[(7R)-7-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-amine?
The InChIKey is VTKVFIRWIYECQP-OAHLLOKOSA-O. The full InChI is InChI=1S/C22H23F3N4O/c23-22(24,25)19-11-17-20(26)29(12-27-21(17)28-19)18-3-1-2-14-4-5-15(10-16(14)18)13-6-8-30-9-7-13/h1-3,11-13,15H,4-10H2,(H2,26,28)/p+1/t15-/m1/s1.
What are the key properties of 3-[(7R)-7-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-amine?
3-[(7R)-7-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-amine has a molecular weight of 417.46 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7R)-7-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-amine is sourced from PubChem (CID 156837979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).