(5R)-5-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol

C17H15F3N4O — CID 162618789

IUPAC(5R)-5-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESOc1ccc2c(c1)CCC[C@H]2Nc1ncnc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C17H15F3N4O/c18-17(19,20)14-7-12-15(21-8-22-16(12)24-14)23-13-3-1-2-9-6-10(25)4-5-11(9)13/h4-8,13,25H,1-3H2,(H2,21,22,23,24)/t13-/m1/s1
InChIKeyQRCZHRDJSSFBJS-CYBMUJFWSA-N
MW348.33 g/mol
LogP4.17
Rot. Bonds2

About (5R)-5-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol

(5R)-5-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 162618789) has the molecular formula C17H15F3N4O and a molecular weight of 348.33 g/mol. Its IUPAC name is (5R)-5-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name(5R)-5-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID162618789
Molecular FormulaC17H15F3N4O
Molecular Weight348.33 g/mol
Exact Mass348.12
IUPAC Name(5R)-5-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESOc1ccc2c(c1)CCC[C@H]2Nc1ncnc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C17H15F3N4O/c18-17(19,20)14-7-12-15(21-8-22-16(12)24-14)23-13-3-1-2-9-6-10(25)4-5-11(9)13/h4-8,13,25H,1-3H2,(H2,21,22,23,24)/t13-/m1/s1
InChIKeyQRCZHRDJSSFBJS-CYBMUJFWSA-N
XLogP4.17
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of (5R)-5-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 162618789) is (5R)-5-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for (5R)-5-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for (5R)-5-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol is Oc1ccc2c(c1)CCC[C@H]2Nc1ncnc2[nH]c(C(F)(F)F)cc12.
What is the InChIKey of (5R)-5-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is QRCZHRDJSSFBJS-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H15F3N4O/c18-17(19,20)14-7-12-15(21-8-22-16(12)24-14)23-13-3-1-2-9-6-10(25)4-5-11(9)13/h4-8,13,25H,1-3H2,(H2,21,22,23,24)/t13-/m1/s1.
What are the key properties of (5R)-5-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol?
(5R)-5-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 348.33 g/mol, XLogP of 4.17, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 162618789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).