N-[3-(dimethylamino)propyl]-4-[6-(2-fluoro-3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide

C25H26FN5O2 — CID 126672955

IUPACN-[3-(dimethylamino)propyl]-4-[6-(2-fluoro-3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide
SMILESCOc1cccc(-c2ccc3c(-c4ccc(C(=O)NCCCN(C)C)cc4)[nH]nc3n2)c1F
InChIInChI=1S/C25H26FN5O2/c1-31(2)15-5-14-27-25(32)17-10-8-16(9-11-17)23-19-12-13-20(28-24(19)30-29-23)18-6-4-7-21(33-3)22(18)26/h4,6-13H,5,14-15H2,1-3H3,(H,27,32)(H,28,29,30)
InChIKeyWMPPTMFLWSOBEY-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.12
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-4-[6-(2-fluoro-3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide

N-[3-(dimethylamino)propyl]-4-[6-(2-fluoro-3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide (PubChem CID 126672955) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[6-(2-fluoro-3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-[6-(2-fluoro-3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide
PubChem CID126672955
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC NameN-[3-(dimethylamino)propyl]-4-[6-(2-fluoro-3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide
SMILESCOc1cccc(-c2ccc3c(-c4ccc(C(=O)NCCCN(C)C)cc4)[nH]nc3n2)c1F
InChIInChI=1S/C25H26FN5O2/c1-31(2)15-5-14-27-25(32)17-10-8-16(9-11-17)23-19-12-13-20(28-24(19)30-29-23)18-6-4-7-21(33-3)22(18)26/h4,6-13H,5,14-15H2,1-3H3,(H,27,32)(H,28,29,30)
InChIKeyWMPPTMFLWSOBEY-UHFFFAOYSA-N
XLogP4.12
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-[6-(2-fluoro-3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-[6-(2-fluoro-3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide (CID 126672955) is N-[3-(dimethylamino)propyl]-4-[6-(2-fluoro-3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-[6-(2-fluoro-3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-[6-(2-fluoro-3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide is COc1cccc(-c2ccc3c(-c4ccc(C(=O)NCCCN(C)C)cc4)[nH]nc3n2)c1F.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-[6-(2-fluoro-3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide?
The InChIKey is WMPPTMFLWSOBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-31(2)15-5-14-27-25(32)17-10-8-16(9-11-17)23-19-12-13-20(28-24(19)30-29-23)18-6-4-7-21(33-3)22(18)26/h4,6-13H,5,14-15H2,1-3H3,(H,27,32)(H,28,29,30).
What are the key properties of N-[3-(dimethylamino)propyl]-4-[6-(2-fluoro-3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide?
N-[3-(dimethylamino)propyl]-4-[6-(2-fluoro-3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide has a molecular weight of 447.51 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-[6-(2-fluoro-3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 126672955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).