5-[[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide

C23H18F3N5O2 — CID 127039985

IUPAC5-[[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESC[C@H]1NCc2ncnc(Oc3ccc4c(ccn4C(=O)Nc4cccc(C(F)(F)F)c4)c3)c21
InChIInChI=1S/C23H18F3N5O2/c1-13-20-18(11-27-13)28-12-29-21(20)33-17-5-6-19-14(9-17)7-8-31(19)22(32)30-16-4-2-3-15(10-16)23(24,25)26/h2-10,12-13,27H,11H2,1H3,(H,30,32)/t13-/m1/s1
InChIKeyIOYGLPLYVXPZNZ-CYBMUJFWSA-N
MW453.42 g/mol
LogP5.49
Rot. Bonds3

About 5-[[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide

5-[[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 127039985) has the molecular formula C23H18F3N5O2 and a molecular weight of 453.42 g/mol. Its IUPAC name is 5-[[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

Compound Name5-[[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
PubChem CID127039985
Molecular FormulaC23H18F3N5O2
Molecular Weight453.42 g/mol
Exact Mass453.14
IUPAC Name5-[[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESC[C@H]1NCc2ncnc(Oc3ccc4c(ccn4C(=O)Nc4cccc(C(F)(F)F)c4)c3)c21
InChIInChI=1S/C23H18F3N5O2/c1-13-20-18(11-27-13)28-12-29-21(20)33-17-5-6-19-14(9-17)7-8-31(19)22(32)30-16-4-2-3-15(10-16)23(24,25)26/h2-10,12-13,27H,11H2,1H3,(H,30,32)/t13-/m1/s1
InChIKeyIOYGLPLYVXPZNZ-CYBMUJFWSA-N
XLogP5.49
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 5-[[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 127039985) is 5-[[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 5-[[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 5-[[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is C[C@H]1NCc2ncnc(Oc3ccc4c(ccn4C(=O)Nc4cccc(C(F)(F)F)c4)c3)c21.
What is the InChIKey of 5-[[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is IOYGLPLYVXPZNZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H18F3N5O2/c1-13-20-18(11-27-13)28-12-29-21(20)33-17-5-6-19-14(9-17)7-8-31(19)22(32)30-16-4-2-3-15(10-16)23(24,25)26/h2-10,12-13,27H,11H2,1H3,(H,30,32)/t13-/m1/s1.
What are the key properties of 5-[[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-[[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 453.42 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 127039985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).