3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-pyridin-2-ylbenzamide

C25H18F2N6O2 — CID 11712547

IUPAC3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-pyridin-2-ylbenzamide
SMILESCOc1ccc(C(=O)Nc2ccccn2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc12
InChIInChI=1S/C25H18F2N6O2/c1-35-20-9-5-14(25(34)31-21-4-2-3-11-28-21)12-17(20)23-16-7-10-22(30-24(16)33-32-23)29-19-8-6-15(26)13-18(19)27/h2-13H,1H3,(H,28,31,34)(H2,29,30,32,33)
InChIKeyQQQRYVKLNDFMLO-UHFFFAOYSA-N
MW472.46 g/mol
LogP5.30
Rot. Bonds6

About 3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-pyridin-2-ylbenzamide

3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-pyridin-2-ylbenzamide (PubChem CID 11712547) has the molecular formula C25H18F2N6O2 and a molecular weight of 472.46 g/mol. Its IUPAC name is 3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-pyridin-2-ylbenzamide
PubChem CID11712547
Molecular FormulaC25H18F2N6O2
Molecular Weight472.46 g/mol
Exact Mass472.15
IUPAC Name3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-pyridin-2-ylbenzamide
SMILESCOc1ccc(C(=O)Nc2ccccn2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc12
InChIInChI=1S/C25H18F2N6O2/c1-35-20-9-5-14(25(34)31-21-4-2-3-11-28-21)12-17(20)23-16-7-10-22(30-24(16)33-32-23)29-19-8-6-15(26)13-18(19)27/h2-13H,1H3,(H,28,31,34)(H2,29,30,32,33)
InChIKeyQQQRYVKLNDFMLO-UHFFFAOYSA-N
XLogP5.30
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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N-(2,4-difluorophenyl)-3-(2-methoxy-5-(3-(4-methylpiperazin-1-yl)prop-1-ynyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 11634558
3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-methoxy-N-(tetrahydro-2H-pyran-4-yl)benzamide
CID 44406043
3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-methoxy-N-morpholinobenzamide
CID 44577779
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CID 71735277
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CID 71737355
4-methoxy-N-(2-methyl-6-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)benzamide
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(6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl)-pyridin-4-ylmethanone
CID 57399873
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CID 142477311
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CID 162656118
4-(3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-4-methoxyphenyl)-2-methylbut-3-yn-2-ol
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3-(5-(3-amino-3-methylbut-1-ynyl)-2-methoxyphenyl)-N-(2,4-difluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 11517688

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-pyridin-2-ylbenzamide?
The IUPAC name of 3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-pyridin-2-ylbenzamide (CID 11712547) is 3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-pyridin-2-ylbenzamide?
The canonical SMILES for 3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-pyridin-2-ylbenzamide is COc1ccc(C(=O)Nc2ccccn2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc12.
What is the InChIKey of 3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-pyridin-2-ylbenzamide?
The InChIKey is QQQRYVKLNDFMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N6O2/c1-35-20-9-5-14(25(34)31-21-4-2-3-11-28-21)12-17(20)23-16-7-10-22(30-24(16)33-32-23)29-19-8-6-15(26)13-18(19)27/h2-13H,1H3,(H,28,31,34)(H2,29,30,32,33).
What are the key properties of 3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-pyridin-2-ylbenzamide?
3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-pyridin-2-ylbenzamide has a molecular weight of 472.46 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 11712547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).