3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-methoxy-N-(tetrahydro-2H-pyran-4-yl)benzamide

C25H23F2N5O3 — CID 44406043

IUPAC3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-(oxan-4-yl)benzamide
SMILESCOC1=C(C=C(C=C1)C(=O)NC2CCOCC2)C3=C4C=CC(=NC4=NN3)NC5=C(C=C(C=C5)F)F
InChIInChI=1S/C25H23F2N5O3/c1-34-21-6-2-14(25(33)28-16-8-10-35-11-9-16)12-18(21)23-17-4-7-22(30-24(17)32-31-23)29-20-5-3-15(26)13-19(20)27/h2-7,12-13,16H,8-11H2,1H3,(H,28,33)(H2,29,30,31,32)
InChIKeyXOUGBAULWLYXHA-UHFFFAOYSA-N
MW479.50 g/mol
LogP4.20
Rot. Bonds6

About 3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-methoxy-N-(tetrahydro-2H-pyran-4-yl)benzamide

3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-methoxy-N-(tetrahydro-2H-pyran-4-yl)benzamide (PubChem CID 44406043) has the molecular formula C25H23F2N5O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is 3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-(oxan-4-yl)benzamide.

Molecular Properties

Compound Name3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-methoxy-N-(tetrahydro-2H-pyran-4-yl)benzamide
PubChem CID44406043
Molecular FormulaC25H23F2N5O3
Molecular Weight479.50 g/mol
Exact Mass479.18
IUPAC Name3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-(oxan-4-yl)benzamide
SMILESCOC1=C(C=C(C=C1)C(=O)NC2CCOCC2)C3=C4C=CC(=NC4=NN3)NC5=C(C=C(C=C5)F)F
InChIInChI=1S/C25H23F2N5O3/c1-34-21-6-2-14(25(33)28-16-8-10-35-11-9-16)12-18(21)23-17-4-7-22(30-24(17)32-31-23)29-20-5-3-15(26)13-19(20)27/h2-7,12-13,16H,8-11H2,1H3,(H,28,33)(H2,29,30,31,32)
InChIKeyXOUGBAULWLYXHA-UHFFFAOYSA-N
XLogP4.20
TPSA101.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity715

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-methoxy-N-morpholinobenzamide
CID 44577779
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CID 118731299
3-(5-(3-amino-3-methylbutyl)-2-methoxyphenyl)-N-(2,4-difluorophenyl)-1H-pyrazolo[3,4-b]pyridin-6-amine
CID 11510421
3-(5-(3-amino-3-methylbut-1-ynyl)-2-methoxyphenyl)-N-(2,4-difluorophenyl)-1H-pyrazolo[3,4-b]pyridin-6-amine
CID 11568224
N-(2,4-difluorophenyl)-3-(2-methoxy-5-((tetrahydro-2H-pyran-4-ylamino)methyl)phenyl)-1H-pyrazolo[3,4-b]pyridin-6-amine
CID 11655657
N-(3-(3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-4-methoxyphenyl)-3-(trifluoromethyl)benzamide
CID 46879459
3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 118737071
2-[1-[4-Amino-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one
CID 146660831
N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 162648780
7-(difluoromethyl)-5-(4-methoxyphenyl)-N-[4-(4-morpholinylcarbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1259789
6-(4-Methoxyphenyl)-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid 2-(3,4-dihydro-2H-pyrrol-5-yl)hydrazide
CID 4603691
3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[4-(furan-2-yl)butan-2-yl]propanamide
CID 5307926

Frequently Asked Questions

What is the IUPAC name of 3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-methoxy-N-(tetrahydro-2H-pyran-4-yl)benzamide?
The IUPAC name of 3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-methoxy-N-(tetrahydro-2H-pyran-4-yl)benzamide (CID 44406043) is 3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-(oxan-4-yl)benzamide.
What is the SMILES notation for 3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-methoxy-N-(tetrahydro-2H-pyran-4-yl)benzamide?
The canonical SMILES for 3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-methoxy-N-(tetrahydro-2H-pyran-4-yl)benzamide is COC1=C(C=C(C=C1)C(=O)NC2CCOCC2)C3=C4C=CC(=NC4=NN3)NC5=C(C=C(C=C5)F)F.
What is the InChIKey of 3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-methoxy-N-(tetrahydro-2H-pyran-4-yl)benzamide?
The InChIKey is XOUGBAULWLYXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O3/c1-34-21-6-2-14(25(33)28-16-8-10-35-11-9-16)12-18(21)23-17-4-7-22(30-24(17)32-31-23)29-20-5-3-15(26)13-19(20)27/h2-7,12-13,16H,8-11H2,1H3,(H,28,33)(H2,29,30,31,32).
What are the key properties of 3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-methoxy-N-(tetrahydro-2H-pyran-4-yl)benzamide?
3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-methoxy-N-(tetrahydro-2H-pyran-4-yl)benzamide has a molecular weight of 479.50 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-methoxy-N-(tetrahydro-2H-pyran-4-yl)benzamide is sourced from PubChem (CID 44406043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).