1-ethyl-4-(oxan-4-ylamino)-N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C23H26F3N5O3 — CID 11340532

IUPAC1-ethyl-4-(oxan-4-ylamino)-N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCOCC3)c(C(=O)NC(c3cccc(OC)c3)C(F)(F)F)cnc21
InChIInChI=1S/C23H26F3N5O3/c1-3-31-21-17(13-28-31)19(29-15-7-9-34-10-8-15)18(12-27-21)22(32)30-20(23(24,25)26)14-5-4-6-16(11-14)33-2/h4-6,11-13,15,20H,3,7-10H2,1-2H3,(H,27,29)(H,30,32)
InChIKeyQDRKHIIINLOGAL-UHFFFAOYSA-N
MW477.49 g/mol
LogP4.08
Rot. Bonds7

About 1-ethyl-4-(oxan-4-ylamino)-N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide

1-ethyl-4-(oxan-4-ylamino)-N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 11340532) has the molecular formula C23H26F3N5O3 and a molecular weight of 477.49 g/mol. Its IUPAC name is 1-ethyl-4-(oxan-4-ylamino)-N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-4-(oxan-4-ylamino)-N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID11340532
Molecular FormulaC23H26F3N5O3
Molecular Weight477.49 g/mol
Exact Mass477.20
IUPAC Name1-ethyl-4-(oxan-4-ylamino)-N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCOCC3)c(C(=O)NC(c3cccc(OC)c3)C(F)(F)F)cnc21
InChIInChI=1S/C23H26F3N5O3/c1-3-31-21-17(13-28-31)19(29-15-7-9-34-10-8-15)18(12-27-21)22(32)30-20(23(24,25)26)14-5-4-6-16(11-14)33-2/h4-6,11-13,15,20H,3,7-10H2,1-2H3,(H,27,29)(H,30,32)
InChIKeyQDRKHIIINLOGAL-UHFFFAOYSA-N
XLogP4.08
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-3-phenylpropanoate
CID 11166868
N-(1,2-diphenylethyl)-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 11488222
N-[1-(4-chlorophenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 11430270
N-[1-(3,5-dimethylphenyl)propyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69246820
N-[1-(2,3-dimethylphenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69246134
1-ethyl-N-[(1R)-1-(4-ethylphenyl)propyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69247337
4-(cyclohexylamino)-1-ethyl-N-(1-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69247480
1-ethyl-N-[2-(3-hydroxyphenyl)ethyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69007530
N-(2-amino-2-oxoethyl)-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69007590
4-(cyclohexylamino)-1-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69247536
1-ethyl-4-[(4-oxocyclohexyl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69247432
N-[(2-chloro-6-methylphenyl)methyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69008255

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(oxan-4-ylamino)-N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 1-ethyl-4-(oxan-4-ylamino)-N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 11340532) is 1-ethyl-4-(oxan-4-ylamino)-N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 1-ethyl-4-(oxan-4-ylamino)-N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 1-ethyl-4-(oxan-4-ylamino)-N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCOCC3)c(C(=O)NC(c3cccc(OC)c3)C(F)(F)F)cnc21.
What is the InChIKey of 1-ethyl-4-(oxan-4-ylamino)-N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is QDRKHIIINLOGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O3/c1-3-31-21-17(13-28-31)19(29-15-7-9-34-10-8-15)18(12-27-21)22(32)30-20(23(24,25)26)14-5-4-6-16(11-14)33-2/h4-6,11-13,15,20H,3,7-10H2,1-2H3,(H,27,29)(H,30,32).
What are the key properties of 1-ethyl-4-(oxan-4-ylamino)-N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
1-ethyl-4-(oxan-4-ylamino)-N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 477.49 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(oxan-4-ylamino)-N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 11340532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).