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

C21H19F3N6O — CID 58367980

IUPAC3-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]-4-(trifluoromethoxy)benzene-1,3-diamine
SMILESCC(C)n1cc(-c2ccnc(Nc3cc(N)ccc3OC(F)(F)F)n2)c2ccncc21
InChIInChI=1S/C21H19F3N6O/c1-12(2)30-11-15(14-5-7-26-10-18(14)30)16-6-8-27-20(28-16)29-17-9-13(25)3-4-19(17)31-21(22,23)24/h3-12H,25H2,1-2H3,(H,27,28,29)
InChIKeyOPXJVSSUMMHDNG-UHFFFAOYSA-N
MW428.42 g/mol
LogP5.30
Rot. Bonds5

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

3-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]-4-(trifluoromethoxy)benzene-1,3-diamine (PubChem CID 58367980) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is 3-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]-4-(trifluoromethoxy)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]-4-(trifluoromethoxy)benzene-1,3-diamine
PubChem CID58367980
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name3-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]-4-(trifluoromethoxy)benzene-1,3-diamine
SMILESCC(C)n1cc(-c2ccnc(Nc3cc(N)ccc3OC(F)(F)F)n2)c2ccncc21
InChIInChI=1S/C21H19F3N6O/c1-12(2)30-11-15(14-5-7-26-10-18(14)30)16-6-8-27-20(28-16)29-17-9-13(25)3-4-19(17)31-21(22,23)24/h3-12H,25H2,1-2H3,(H,27,28,29)
InChIKeyOPXJVSSUMMHDNG-UHFFFAOYSA-N
XLogP5.30
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.42
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]-4-(trifluoromethoxy)benzene-1,3-diamine?
The IUPAC name of 3-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]-4-(trifluoromethoxy)benzene-1,3-diamine (CID 58367980) is 3-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]-4-(trifluoromethoxy)benzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]-4-(trifluoromethoxy)benzene-1,3-diamine?
The canonical SMILES for 3-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]-4-(trifluoromethoxy)benzene-1,3-diamine is CC(C)n1cc(-c2ccnc(Nc3cc(N)ccc3OC(F)(F)F)n2)c2ccncc21.
What is the InChIKey of 3-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]-4-(trifluoromethoxy)benzene-1,3-diamine?
The InChIKey is OPXJVSSUMMHDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-12(2)30-11-15(14-5-7-26-10-18(14)30)16-6-8-27-20(28-16)29-17-9-13(25)3-4-19(17)31-21(22,23)24/h3-12H,25H2,1-2H3,(H,27,28,29).
What are the key properties of 3-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]-4-(trifluoromethoxy)benzene-1,3-diamine?
3-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]-4-(trifluoromethoxy)benzene-1,3-diamine has a molecular weight of 428.42 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]-4-(trifluoromethoxy)benzene-1,3-diamine is sourced from PubChem (CID 58367980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).