(3R)-N-ethyl-3-[[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxamide

C26H25F3N8O3 — CID 118623672

IUPAC(3R)-N-ethyl-3-[[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxamide
SMILESCCNC(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1
InChIInChI=1S/C26H25F3N8O3/c1-2-30-25(39)37-12-9-17(14-37)33-23-21-19(8-11-32-22(21)35-36-23)40-18-5-3-15(4-6-18)24(38)34-20-13-16(7-10-31-20)26(27,28)29/h3-8,10-11,13,17H,2,9,12,14H2,1H3,(H,30,39)(H,31,34,38)(H2,32,33,35,36)/t17-/m1/s1
InChIKeyPEUSZIWWYFYILQ-QGZVFWFLSA-N
MW554.53 g/mol
LogP4.63
Rot. Bonds7

About (3R)-N-ethyl-3-[[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxamide

(3R)-N-ethyl-3-[[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxamide (PubChem CID 118623672) has the molecular formula C26H25F3N8O3 and a molecular weight of 554.53 g/mol. Its IUPAC name is (3R)-N-ethyl-3-[[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-ethyl-3-[[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxamide
PubChem CID118623672
Molecular FormulaC26H25F3N8O3
Molecular Weight554.53 g/mol
Exact Mass554.20
IUPAC Name(3R)-N-ethyl-3-[[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxamide
SMILESCCNC(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1
InChIInChI=1S/C26H25F3N8O3/c1-2-30-25(39)37-12-9-17(14-37)33-23-21-19(8-11-32-22(21)35-36-23)40-18-5-3-15(4-6-18)24(38)34-20-13-16(7-10-31-20)26(27,28)29/h3-8,10-11,13,17H,2,9,12,14H2,1H3,(H,30,39)(H,31,34,38)(H2,32,33,35,36)/t17-/m1/s1
InChIKeyPEUSZIWWYFYILQ-QGZVFWFLSA-N
XLogP4.63
TPSA137.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.53
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3R)-N-ethyl-3-[[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-3-[[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-N-ethyl-3-[[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxamide (CID 118623672) is (3R)-N-ethyl-3-[[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-N-ethyl-3-[[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-N-ethyl-3-[[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxamide is CCNC(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1.
What is the InChIKey of (3R)-N-ethyl-3-[[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxamide?
The InChIKey is PEUSZIWWYFYILQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H25F3N8O3/c1-2-30-25(39)37-12-9-17(14-37)33-23-21-19(8-11-32-22(21)35-36-23)40-18-5-3-15(4-6-18)24(38)34-20-13-16(7-10-31-20)26(27,28)29/h3-8,10-11,13,17H,2,9,12,14H2,1H3,(H,30,39)(H,31,34,38)(H2,32,33,35,36)/t17-/m1/s1.
What are the key properties of (3R)-N-ethyl-3-[[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxamide?
(3R)-N-ethyl-3-[[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxamide has a molecular weight of 554.53 g/mol, XLogP of 4.63, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-3-[[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxamide is sourced from PubChem (CID 118623672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).