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

C23H20F3N9O — CID 67500189

IUPAC3-(ethylamino)-4-[4-[4-(1-methylpyrazol-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)c4)c3)ccnc21
InChIInChI=1S/C23H20F3N9O/c1-3-28-15-8-13(21(27)36)4-5-17(15)35-22-19(20(32-35)23(24,25)26)18(6-7-29-22)34-11-16(30-12-34)14-9-31-33(2)10-14/h4-12,28H,3H2,1-2H3,(H2,27,36)
InChIKeyZFDPVCZQQZMHRB-UHFFFAOYSA-N
MW495.47 g/mol
LogP3.56
Rot. Bonds6

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

3-(ethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide (PubChem CID 67500189) has the molecular formula C23H20F3N9O and a molecular weight of 495.47 g/mol. Its IUPAC name is 3-(ethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide.

Molecular Properties

Compound Name3-(ethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
PubChem CID67500189
Molecular FormulaC23H20F3N9O
Molecular Weight495.47 g/mol
Exact Mass495.17
IUPAC Name3-(ethylamino)-4-[4-[4-(1-methylpyrazol-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)c4)c3)ccnc21
InChIInChI=1S/C23H20F3N9O/c1-3-28-15-8-13(21(27)36)4-5-17(15)35-22-19(20(32-35)23(24,25)26)18(6-7-29-22)34-11-16(30-12-34)14-9-31-33(2)10-14/h4-12,28H,3H2,1-2H3,(H2,27,36)
InChIKeyZFDPVCZQQZMHRB-UHFFFAOYSA-N
XLogP3.56
TPSA121.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 53.56
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-methylpyrazol-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-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide (CID 67500189) is 3-(ethylamino)-4-[4-[4-(1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-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)c4)c3)ccnc21.
What is the InChIKey of 3-(ethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?
The InChIKey is ZFDPVCZQQZMHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N9O/c1-3-28-15-8-13(21(27)36)4-5-17(15)35-22-19(20(32-35)23(24,25)26)18(6-7-29-22)34-11-16(30-12-34)14-9-31-33(2)10-14/h4-12,28H,3H2,1-2H3,(H2,27,36).
What are the key properties of 3-(ethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?
3-(ethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide has a molecular weight of 495.47 g/mol, XLogP of 3.56, 6 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-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide is sourced from PubChem (CID 67500189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).