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

C24H22F2N6O3 — CID 44577779

IUPAC3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-morpholin-4-ylbenzamide
SMILESCOc1ccc(C(=O)NN2CCOCC2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc12
InChIInChI=1S/C24H22F2N6O3/c1-34-20-6-2-14(24(33)31-32-8-10-35-11-9-32)12-17(20)22-16-4-7-21(28-23(16)30-29-22)27-19-5-3-15(25)13-18(19)26/h2-7,12-13H,8-11H2,1H3,(H,31,33)(H2,27,28,29,30)
InChIKeyMAXRLCXHKLYRJP-UHFFFAOYSA-N
MW480.48 g/mol
LogP3.63
Rot. Bonds6

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

3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-morpholin-4-ylbenzamide (PubChem CID 44577779) has the molecular formula C24H22F2N6O3 and a molecular weight of 480.48 g/mol. Its IUPAC name is 3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-morpholin-4-ylbenzamide.

Molecular Properties

Compound Name3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-morpholin-4-ylbenzamide
PubChem CID44577779
Molecular FormulaC24H22F2N6O3
Molecular Weight480.48 g/mol
Exact Mass480.17
IUPAC Name3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-morpholin-4-ylbenzamide
SMILESCOc1ccc(C(=O)NN2CCOCC2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc12
InChIInChI=1S/C24H22F2N6O3/c1-34-20-6-2-14(24(33)31-32-8-10-35-11-9-32)12-17(20)22-16-4-7-21(28-23(16)30-29-22)27-19-5-3-15(25)13-18(19)26/h2-7,12-13H,8-11H2,1H3,(H,31,33)(H2,27,28,29,30)
InChIKeyMAXRLCXHKLYRJP-UHFFFAOYSA-N
XLogP3.63
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-morpholin-4-ylbenzamide?
The IUPAC name of 3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-morpholin-4-ylbenzamide (CID 44577779) is 3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-morpholin-4-ylbenzamide.
What is the SMILES notation for 3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-morpholin-4-ylbenzamide?
The canonical SMILES for 3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-morpholin-4-ylbenzamide is COc1ccc(C(=O)NN2CCOCC2)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-morpholin-4-ylbenzamide?
The InChIKey is MAXRLCXHKLYRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O3/c1-34-20-6-2-14(24(33)31-32-8-10-35-11-9-32)12-17(20)22-16-4-7-21(28-23(16)30-29-22)27-19-5-3-15(25)13-18(19)26/h2-7,12-13H,8-11H2,1H3,(H,31,33)(H2,27,28,29,30).
What are the key properties of 3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-morpholin-4-ylbenzamide?
3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-morpholin-4-ylbenzamide has a molecular weight of 480.48 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-morpholin-4-ylbenzamide is sourced from PubChem (CID 44577779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).