3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]-5-(trifluoromethoxy)benzamide

C22H19F3N6O2 — CID 45279655

IUPAC3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]-5-(trifluoromethoxy)benzamide
SMILESCC(C)n1cc(-c2ccnc(Nc3cc(OC(F)(F)F)cc(C(N)=O)c3)n2)c2ccncc21
InChIInChI=1S/C22H19F3N6O2/c1-12(2)31-11-17(16-3-5-27-10-19(16)31)18-4-6-28-21(30-18)29-14-7-13(20(26)32)8-15(9-14)33-22(23,24)25/h3-12H,1-2H3,(H2,26,32)(H,28,29,30)
InChIKeyAIHRALBFRYNUKV-UHFFFAOYSA-N
MW456.43 g/mol
LogP4.82
Rot. Bonds6

About 3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]-5-(trifluoromethoxy)benzamide

3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]-5-(trifluoromethoxy)benzamide (PubChem CID 45279655) has the molecular formula C22H19F3N6O2 and a molecular weight of 456.43 g/mol. Its IUPAC name is 3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]-5-(trifluoromethoxy)benzamide
PubChem CID45279655
Molecular FormulaC22H19F3N6O2
Molecular Weight456.43 g/mol
Exact Mass456.15
IUPAC Name3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]-5-(trifluoromethoxy)benzamide
SMILESCC(C)n1cc(-c2ccnc(Nc3cc(OC(F)(F)F)cc(C(N)=O)c3)n2)c2ccncc21
InChIInChI=1S/C22H19F3N6O2/c1-12(2)31-11-17(16-3-5-27-10-19(16)31)18-4-6-28-21(30-18)29-14-7-13(20(26)32)8-15(9-14)33-22(23,24)25/h3-12H,1-2H3,(H2,26,32)(H,28,29,30)
InChIKeyAIHRALBFRYNUKV-UHFFFAOYSA-N
XLogP4.82
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]-5-(trifluoromethoxy)benzamide?
The IUPAC name of 3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]-5-(trifluoromethoxy)benzamide (CID 45279655) is 3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]-5-(trifluoromethoxy)benzamide is CC(C)n1cc(-c2ccnc(Nc3cc(OC(F)(F)F)cc(C(N)=O)c3)n2)c2ccncc21.
What is the InChIKey of 3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]-5-(trifluoromethoxy)benzamide?
The InChIKey is AIHRALBFRYNUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O2/c1-12(2)31-11-17(16-3-5-27-10-19(16)31)18-4-6-28-21(30-18)29-14-7-13(20(26)32)8-15(9-14)33-22(23,24)25/h3-12H,1-2H3,(H2,26,32)(H,28,29,30).
What are the key properties of 3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]-5-(trifluoromethoxy)benzamide?
3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]-5-(trifluoromethoxy)benzamide has a molecular weight of 456.43 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 45279655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).