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

C22H23ClF3N5O2 — CID 135257926

IUPAC4-chloro-3-methyl-1-[2-(oxan-4-ylamino)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(CCNC2CCOCC2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C22H23ClF3N5O2/c1-13-18-19(23)17(21(32)29-16-4-2-14(3-5-16)22(24,25)26)12-28-20(18)31(30-13)9-8-27-15-6-10-33-11-7-15/h2-5,12,15,27H,6-11H2,1H3,(H,29,32)
InChIKeySYFLQZZYGXZNRK-UHFFFAOYSA-N
MW481.91 g/mol
LogP4.43
Rot. Bonds6

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

4-chloro-3-methyl-1-[2-(oxan-4-ylamino)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 135257926) has the molecular formula C22H23ClF3N5O2 and a molecular weight of 481.91 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-[2-(oxan-4-ylamino)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-3-methyl-1-[2-(oxan-4-ylamino)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID135257926
Molecular FormulaC22H23ClF3N5O2
Molecular Weight481.91 g/mol
Exact Mass481.15
IUPAC Name4-chloro-3-methyl-1-[2-(oxan-4-ylamino)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(CCNC2CCOCC2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C22H23ClF3N5O2/c1-13-18-19(23)17(21(32)29-16-4-2-14(3-5-16)22(24,25)26)12-28-20(18)31(30-13)9-8-27-15-6-10-33-11-7-15/h2-5,12,15,27H,6-11H2,1H3,(H,29,32)
InChIKeySYFLQZZYGXZNRK-UHFFFAOYSA-N
XLogP4.43
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.91
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 122458535
4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 122457247
4-chloro-1-(2,3-dihydro-1H-triazol-4-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 122458956
4-chloro-N-(4-chlorophenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 122457031
4-chloro-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 122458496
4-chloro-1-[[2-[5-[[4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-2-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 135257992
1-benzyl-4-chloro-3-methyl-N-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 135253078
7-chloro-3-[2-(1-ethylpiperidin-4-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 122442740
4-chloro-N-(4-chlorophenyl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-N-(4-chlorophenyl)-1-ethyl-3-methylpyrrolo[2,3-b]pyridine-5-carboxamide;4-chloro-3-ethyl-1-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-1-ethyl-3-methyl-N-(4-propan-2-ylphenyl)pyrrolo[2,3-b]pyridine-5-carboxamide;4-chloro-1-ethyl-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-5-carboxamide;4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-propylpyrrolo[2,3-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-propyl-N-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-5-carboxamide
CID 160938853
7-chloro-3-(2-methoxyethyl)-N-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 122458329
4-chloro-3-methyl-N-(4-methylphenyl)-1-[(5-methyl-1,3-thiazol-2-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 135253088
4-chloro-3-methyl-N-(4-methylphenyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 135253287

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-1-[2-(oxan-4-ylamino)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-3-methyl-1-[2-(oxan-4-ylamino)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 135257926) is 4-chloro-3-methyl-1-[2-(oxan-4-ylamino)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-3-methyl-1-[2-(oxan-4-ylamino)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-3-methyl-1-[2-(oxan-4-ylamino)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(CCNC2CCOCC2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12.
What is the InChIKey of 4-chloro-3-methyl-1-[2-(oxan-4-ylamino)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is SYFLQZZYGXZNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N5O2/c1-13-18-19(23)17(21(32)29-16-4-2-14(3-5-16)22(24,25)26)12-28-20(18)31(30-13)9-8-27-15-6-10-33-11-7-15/h2-5,12,15,27H,6-11H2,1H3,(H,29,32).
What are the key properties of 4-chloro-3-methyl-1-[2-(oxan-4-ylamino)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-3-methyl-1-[2-(oxan-4-ylamino)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 481.91 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1-[2-(oxan-4-ylamino)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 135257926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).