carbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide

C32H31FN8O3 — CID 176539852

IUPACcarbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
SMILESCC.CCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cc(F)cc(CNC)c6)cccc5[nH]4)c3c2)c1.O=C=O
InChIInChI=1S/C29H25FN8O.C2H6.CO2/c1-3-25(39)34-21-10-18(13-32-15-21)19-11-23-27(37-38-28(23)33-14-19)29-35-24-6-4-5-22(26(24)36-29)17-7-16(12-31-2)8-20(30)9-17;1-2;2-1-3/h4-11,13-15,31H,3,12H2,1-2H3,(H,34,39)(H,35,36)(H,33,37,38);1-2H3;
InChIKeyJWBWUCYWQWDFSP-UHFFFAOYSA-N
MW594.65 g/mol
LogP5.88
Rot. Bonds7

About carbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide

carbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide (PubChem CID 176539852) has the molecular formula C32H31FN8O3 and a molecular weight of 594.65 g/mol. Its IUPAC name is carbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide.

Molecular Properties

Compound Namecarbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
PubChem CID176539852
Molecular FormulaC32H31FN8O3
Molecular Weight594.65 g/mol
Exact Mass594.25
IUPAC Namecarbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
SMILESCC.CCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cc(F)cc(CNC)c6)cccc5[nH]4)c3c2)c1.O=C=O
InChIInChI=1S/C29H25FN8O.C2H6.CO2/c1-3-25(39)34-21-10-18(13-32-15-21)19-11-23-27(37-38-28(23)33-14-19)29-35-24-6-4-5-22(26(24)36-29)17-7-16(12-31-2)8-20(30)9-17;1-2;2-1-3/h4-11,13-15,31H,3,12H2,1-2H3,(H,34,39)(H,35,36)(H,33,37,38);1-2H3;
InChIKeyJWBWUCYWQWDFSP-UHFFFAOYSA-N
XLogP5.88
TPSA158.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.65
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze carbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide with MolForge

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Related Compounds

carbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide
CID 176539865
N-[5-[3-[4-(3-ethylphenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide
CID 137155365
N-[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
CID 137284122
N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
CID 147953013
N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
CID 136946335
N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide
CID 136946028
N-[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
CID 137143286
N-[5-[3-[7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
CID 136507080
N-[5-[7-fluoro-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]propanamide
CID 136938383
N-[3-ethyl-5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]butanamide
CID 137059210
N-[5-[3-[7-(3-fluoro-5-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
CID 137057191
2-(dimethylamino)-N-[5-[3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
CID 136945963

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide?
The IUPAC name of carbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide (CID 176539852) is carbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide.
What is the SMILES notation for carbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide?
The canonical SMILES for carbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide is CC.CCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cc(F)cc(CNC)c6)cccc5[nH]4)c3c2)c1.O=C=O.
What is the InChIKey of carbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide?
The InChIKey is JWBWUCYWQWDFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN8O.C2H6.CO2/c1-3-25(39)34-21-10-18(13-32-15-21)19-11-23-27(37-38-28(23)33-14-19)29-35-24-6-4-5-22(26(24)36-29)17-7-16(12-31-2)8-20(30)9-17;1-2;2-1-3/h4-11,13-15,31H,3,12H2,1-2H3,(H,34,39)(H,35,36)(H,33,37,38);1-2H3;.
What are the key properties of carbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide?
carbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide has a molecular weight of 594.65 g/mol, XLogP of 5.88, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 176539852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).