N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[3-fluoro-4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]acetamide

C23H20F3N5O2 — CID 161316410

IUPACN-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[3-fluoro-4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]acetamide
SMILESCOc1ncc(NC(=O)Cc2ccc(-c3cnc4n[nH]c(C)c4c3)c(F)c2)cc1C(C)(F)F
InChIInChI=1S/C23H20F3N5O2/c1-12-17-8-14(10-27-21(17)31-30-12)16-5-4-13(6-19(16)24)7-20(32)29-15-9-18(23(2,25)26)22(33-3)28-11-15/h4-6,8-11H,7H2,1-3H3,(H,29,32)(H,27,30,31)
InChIKeyVJOCMLGARCLBPD-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.77
Rot. Bonds6

About N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[3-fluoro-4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]acetamide

N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[3-fluoro-4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]acetamide (PubChem CID 161316410) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[3-fluoro-4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[3-fluoro-4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]acetamide
PubChem CID161316410
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC NameN-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[3-fluoro-4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]acetamide
SMILESCOc1ncc(NC(=O)Cc2ccc(-c3cnc4n[nH]c(C)c4c3)c(F)c2)cc1C(C)(F)F
InChIInChI=1S/C23H20F3N5O2/c1-12-17-8-14(10-27-21(17)31-30-12)16-5-4-13(6-19(16)24)7-20(32)29-15-9-18(23(2,25)26)22(33-3)28-11-15/h4-6,8-11H,7H2,1-3H3,(H,29,32)(H,27,30,31)
InChIKeyVJOCMLGARCLBPD-UHFFFAOYSA-N
XLogP4.77
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-Difluoro-N-(3-Methoxy-2h-Pyrazolo[3,4-B]pyridin-5-Yl)-3-[(Propylsulfonyl)amino]benzamide
CID 44223206
2-(2,6-Difluoro-4-Methoxyphenyl)-1-(4-{4-[(3-Methyl-1h-Pyrazol-5-Yl)amino]pyrrolo[2,1-F][1,2,4]triazin-2-Yl}piperazin-1-Yl)ethanone
CID 49859752
2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-(pyridin-3-ylsulfonylamino)benzamide
CID 56665258
N-[5-[2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70497218
N-[5-[2-(difluoromethoxy)-5-fluorophenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70497481
N-Cyclopropyl-4-{6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-8-[(3, 3,3-trifluoropropyl)amino]imidazo[1, 2-b]pyridazin-3-yl}-2-methylbenzamide
CID 71737355
3-{[3-(2-Cyanopropan-2-Yl)benzoyl]amino}-2,6-Difluoro-N-(3-Methoxy-2h-Pyrazolo[3,4-B]pyridin-5-Yl)benzamide
CID 66563698
N-[6-(3,5-dimethylpyrazol-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]-2-(4-methoxyphenyl)acetamide
CID 44454940
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide
CID 71460335
3-(2-cyanopropan-2-yl)-N-[3-[(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)carbamoyl]phenyl]benzamide
CID 71460336
5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-2-methylbenzamide
CID 166633699
2,6-difluoro-3-(3-fluoropropylsulfonylamino)-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide
CID 44223472

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[3-fluoro-4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]acetamide?
The IUPAC name of N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[3-fluoro-4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]acetamide (CID 161316410) is N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[3-fluoro-4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]acetamide.
What is the SMILES notation for N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[3-fluoro-4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]acetamide?
The canonical SMILES for N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[3-fluoro-4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]acetamide is COc1ncc(NC(=O)Cc2ccc(-c3cnc4n[nH]c(C)c4c3)c(F)c2)cc1C(C)(F)F.
What is the InChIKey of N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[3-fluoro-4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]acetamide?
The InChIKey is VJOCMLGARCLBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-12-17-8-14(10-27-21(17)31-30-12)16-5-4-13(6-19(16)24)7-20(32)29-15-9-18(23(2,25)26)22(33-3)28-11-15/h4-6,8-11H,7H2,1-3H3,(H,29,32)(H,27,30,31).
What are the key properties of N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[3-fluoro-4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]acetamide?
N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[3-fluoro-4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]acetamide has a molecular weight of 455.44 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[3-fluoro-4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]acetamide is sourced from PubChem (CID 161316410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).