3-(ethylamino)-4-[4-[4-(1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide

C25H24F3N9O — CID 67500389

IUPAC3-(ethylamino)-4-[4-[4-(1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
SMILESCCNc1cc(C(N)=O)ccc1-n1nc(C(F)(F)F)c2c(-n3cnc(-c4cnn(C(C)C)c4)c3)ccnc21
InChIInChI=1S/C25H24F3N9O/c1-4-30-17-9-15(23(29)38)5-6-19(17)37-24-21(22(34-37)25(26,27)28)20(7-8-31-24)35-12-18(32-13-35)16-10-33-36(11-16)14(2)3/h5-14,30H,4H2,1-3H3,(H2,29,38)
InChIKeyJYWDMFZBERNOLV-UHFFFAOYSA-N
MW523.52 g/mol
LogP4.60
Rot. Bonds7

About 3-(ethylamino)-4-[4-[4-(1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide

3-(ethylamino)-4-[4-[4-(1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide (PubChem CID 67500389) has the molecular formula C25H24F3N9O and a molecular weight of 523.52 g/mol. Its IUPAC name is 3-(ethylamino)-4-[4-[4-(1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide.

Molecular Properties

Compound Name3-(ethylamino)-4-[4-[4-(1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
PubChem CID67500389
Molecular FormulaC25H24F3N9O
Molecular Weight523.52 g/mol
Exact Mass523.21
IUPAC Name3-(ethylamino)-4-[4-[4-(1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
SMILESCCNc1cc(C(N)=O)ccc1-n1nc(C(F)(F)F)c2c(-n3cnc(-c4cnn(C(C)C)c4)c3)ccnc21
InChIInChI=1S/C25H24F3N9O/c1-4-30-17-9-15(23(29)38)5-6-19(17)37-24-21(22(34-37)25(26,27)28)20(7-8-31-24)35-12-18(32-13-35)16-10-33-36(11-16)14(2)3/h5-14,30H,4H2,1-3H3,(H2,29,38)
InChIKeyJYWDMFZBERNOLV-UHFFFAOYSA-N
XLogP4.60
TPSA121.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.52
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-4-[4-[4-(1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?
The IUPAC name of 3-(ethylamino)-4-[4-[4-(1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide (CID 67500389) is 3-(ethylamino)-4-[4-[4-(1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide.
What is the SMILES notation for 3-(ethylamino)-4-[4-[4-(1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?
The canonical SMILES for 3-(ethylamino)-4-[4-[4-(1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide is CCNc1cc(C(N)=O)ccc1-n1nc(C(F)(F)F)c2c(-n3cnc(-c4cnn(C(C)C)c4)c3)ccnc21.
What is the InChIKey of 3-(ethylamino)-4-[4-[4-(1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?
The InChIKey is JYWDMFZBERNOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N9O/c1-4-30-17-9-15(23(29)38)5-6-19(17)37-24-21(22(34-37)25(26,27)28)20(7-8-31-24)35-12-18(32-13-35)16-10-33-36(11-16)14(2)3/h5-14,30H,4H2,1-3H3,(H2,29,38).
What are the key properties of 3-(ethylamino)-4-[4-[4-(1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?
3-(ethylamino)-4-[4-[4-(1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide has a molecular weight of 523.52 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-4-[4-[4-(1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide is sourced from PubChem (CID 67500389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).