4-chloro-3-methyl-1-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C21H21ClF3N5O2 — CID 122458354

IUPAC4-chloro-3-methyl-1-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(CCN2CCOCC2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C21H21ClF3N5O2/c1-13-17-18(22)16(20(31)27-15-4-2-14(3-5-15)21(23,24)25)12-26-19(17)30(28-13)7-6-29-8-10-32-11-9-29/h2-5,12H,6-11H2,1H3,(H,27,31)
InChIKeyUUCXYXNYCZCHNA-UHFFFAOYSA-N
MW467.88 g/mol
LogP4.00
Rot. Bonds5

About 4-chloro-3-methyl-1-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-3-methyl-1-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122458354) has the molecular formula C21H21ClF3N5O2 and a molecular weight of 467.88 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-3-methyl-1-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122458354
Molecular FormulaC21H21ClF3N5O2
Molecular Weight467.88 g/mol
Exact Mass467.13
IUPAC Name4-chloro-3-methyl-1-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(CCN2CCOCC2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C21H21ClF3N5O2/c1-13-17-18(22)16(20(31)27-15-4-2-14(3-5-15)21(23,24)25)12-26-19(17)30(28-13)7-6-29-8-10-32-11-9-29/h2-5,12H,6-11H2,1H3,(H,27,31)
InChIKeyUUCXYXNYCZCHNA-UHFFFAOYSA-N
XLogP4.00
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.88
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-1-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-3-methyl-1-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122458354) is 4-chloro-3-methyl-1-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-3-methyl-1-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-3-methyl-1-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(CCN2CCOCC2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12.
What is the InChIKey of 4-chloro-3-methyl-1-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is UUCXYXNYCZCHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N5O2/c1-13-17-18(22)16(20(31)27-15-4-2-14(3-5-15)21(23,24)25)12-26-19(17)30(28-13)7-6-29-8-10-32-11-9-29/h2-5,12H,6-11H2,1H3,(H,27,31).
What are the key properties of 4-chloro-3-methyl-1-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-3-methyl-1-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 467.88 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122458354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).