[(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol

C18H17F3N4O — CID 155187493

IUPAC[(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol
SMILESOC[C@@H]1CCc2ccccc2[C@H]1Nc1ncnc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C18H17F3N4O/c19-18(20,21)14-7-13-16(24-14)22-9-23-17(13)25-15-11(8-26)6-5-10-3-1-2-4-12(10)15/h1-4,7,9,11,15,26H,5-6,8H2,(H2,22,23,24,25)/t11-,15-/m0/s1
InChIKeyPVXVMWINPJXGSI-NHYWBVRUSA-N
MW362.36 g/mol
LogP3.68
Rot. Bonds3

About [(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol

[(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol (PubChem CID 155187493) has the molecular formula C18H17F3N4O and a molecular weight of 362.36 g/mol. Its IUPAC name is [(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol.

Molecular Properties

Compound Name[(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol
PubChem CID155187493
Molecular FormulaC18H17F3N4O
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name[(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol
SMILESOC[C@@H]1CCc2ccccc2[C@H]1Nc1ncnc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C18H17F3N4O/c19-18(20,21)14-7-13-16(24-14)22-9-23-17(13)25-15-11(8-26)6-5-10-3-1-2-4-12(10)15/h1-4,7,9,11,15,26H,5-6,8H2,(H2,22,23,24,25)/t11-,15-/m0/s1
InChIKeyPVXVMWINPJXGSI-NHYWBVRUSA-N
XLogP3.68
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol?
The IUPAC name of [(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol (CID 155187493) is [(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol.
What is the SMILES notation for [(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol?
The canonical SMILES for [(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol is OC[C@@H]1CCc2ccccc2[C@H]1Nc1ncnc2[nH]c(C(F)(F)F)cc12.
What is the InChIKey of [(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol?
The InChIKey is PVXVMWINPJXGSI-NHYWBVRUSA-N. The full InChI is InChI=1S/C18H17F3N4O/c19-18(20,21)14-7-13-16(24-14)22-9-23-17(13)25-15-11(8-26)6-5-10-3-1-2-4-12(10)15/h1-4,7,9,11,15,26H,5-6,8H2,(H2,22,23,24,25)/t11-,15-/m0/s1.
What are the key properties of [(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol?
[(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol has a molecular weight of 362.36 g/mol, XLogP of 3.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol is sourced from PubChem (CID 155187493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).