N-[[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide

C22H24F4N6O3 — CID 18756136

IUPACN-[[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide
SMILESCc1nn(C)c2nc(OCCCN(C)C)c(NC(=O)N(C=O)c3ccc(F)c(C(F)(F)F)c3)cc12
InChIInChI=1S/C22H24F4N6O3/c1-13-15-11-18(20(28-19(15)31(4)29-13)35-9-5-8-30(2)3)27-21(34)32(12-33)14-6-7-17(23)16(10-14)22(24,25)26/h6-7,10-12H,5,8-9H2,1-4H3,(H,27,34)
InChIKeyPYMIISWCXFPKRD-UHFFFAOYSA-N
MW496.47 g/mol
LogP3.96
Rot. Bonds8

About N-[[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide

N-[[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide (PubChem CID 18756136) has the molecular formula C22H24F4N6O3 and a molecular weight of 496.47 g/mol. Its IUPAC name is N-[[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide.

Molecular Properties

Compound NameN-[[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide
PubChem CID18756136
Molecular FormulaC22H24F4N6O3
Molecular Weight496.47 g/mol
Exact Mass496.18
IUPAC NameN-[[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide
SMILESCc1nn(C)c2nc(OCCCN(C)C)c(NC(=O)N(C=O)c3ccc(F)c(C(F)(F)F)c3)cc12
InChIInChI=1S/C22H24F4N6O3/c1-13-15-11-18(20(28-19(15)31(4)29-13)35-9-5-8-30(2)3)27-21(34)32(12-33)14-6-7-17(23)16(10-14)22(24,25)26/h6-7,10-12H,5,8-9H2,1-4H3,(H,27,34)
InChIKeyPYMIISWCXFPKRD-UHFFFAOYSA-N
XLogP3.96
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-methyl-6-oxo-3-phenyl-4-(trifluoromethyl)-1,6-dihydro-7H-pyrazolo[3,4-b]pyridin-7-yl]-N-(1-phenylethyl)acetamide
CID 50799599
N-[1-(4-methoxyphenyl)ethyl]-2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]oxyacetamide
CID 67209346
N-[1-(2-methoxyphenyl)ethyl]-2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]oxyacetamide
CID 67209359
N-[1-(3-methoxyphenyl)ethyl]-2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]oxyacetamide
CID 67209405
N-[(4-methoxyphenyl)methyl]-2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]oxyacetamide
CID 67209610
2-[4-(difluoromethyl)-1-methyl-3-phenylpyrazolo[3,4-b]pyridin-6-yl]oxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 67209817
2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]oxy-N-[(1S)-1-phenylethyl]acetamide
CID 70816905
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]oxyacetamide
CID 70817021
(S)-N-(1-(4-methoxyphenyl)ethyl)-2-(1-methyl-3-phenyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-6-yloxy)acetamide
CID 70817382
2-[1-methyl-3-pyridin-2-yl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]oxy-N-[(1S)-1-phenylethyl]acetamide
CID 70818984
2-[6-[(2-Fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine
CID 155382360
N-[4,6-diamino-2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidin-5-yl]acetamide
CID 155382390

Frequently Asked Questions

What is the IUPAC name of N-[[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide?
The IUPAC name of N-[[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide (CID 18756136) is N-[[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide.
What is the SMILES notation for N-[[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide?
The canonical SMILES for N-[[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide is Cc1nn(C)c2nc(OCCCN(C)C)c(NC(=O)N(C=O)c3ccc(F)c(C(F)(F)F)c3)cc12.
What is the InChIKey of N-[[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide?
The InChIKey is PYMIISWCXFPKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N6O3/c1-13-15-11-18(20(28-19(15)31(4)29-13)35-9-5-8-30(2)3)27-21(34)32(12-33)14-6-7-17(23)16(10-14)22(24,25)26/h6-7,10-12H,5,8-9H2,1-4H3,(H,27,34).
What are the key properties of N-[[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide?
N-[[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide has a molecular weight of 496.47 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide is sourced from PubChem (CID 18756136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).