4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine

C21H18F3N5O — CID 58367971

IUPAC4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine
SMILESCC(C)n1cc(-c2ccnc(Nc3ccccc3OC(F)(F)F)n2)c2ccncc21
InChIInChI=1S/C21H18F3N5O/c1-13(2)29-12-15(14-7-9-25-11-18(14)29)16-8-10-26-20(27-16)28-17-5-3-4-6-19(17)30-21(22,23)24/h3-13H,1-2H3,(H,26,27,28)
InChIKeyGYQLMZUSORYFSX-UHFFFAOYSA-N
MW413.40 g/mol
LogP5.72
Rot. Bonds5

About 4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine

4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine (PubChem CID 58367971) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is 4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine
PubChem CID58367971
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC Name4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine
SMILESCC(C)n1cc(-c2ccnc(Nc3ccccc3OC(F)(F)F)n2)c2ccncc21
InChIInChI=1S/C21H18F3N5O/c1-13(2)29-12-15(14-7-9-25-11-18(14)29)16-8-10-26-20(27-16)28-17-5-3-4-6-19(17)30-21(22,23)24/h3-13H,1-2H3,(H,26,27,28)
InChIKeyGYQLMZUSORYFSX-UHFFFAOYSA-N
XLogP5.72
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.40
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine (CID 58367971) is 4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine is CC(C)n1cc(-c2ccnc(Nc3ccccc3OC(F)(F)F)n2)c2ccncc21.
What is the InChIKey of 4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is GYQLMZUSORYFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O/c1-13(2)29-12-15(14-7-9-25-11-18(14)29)16-8-10-26-20(27-16)28-17-5-3-4-6-19(17)30-21(22,23)24/h3-13H,1-2H3,(H,26,27,28).
What are the key properties of 4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 413.40 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 58367971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).