1-[5-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea

C20H16F3N7O2 — CID 24896713

IUPAC1-[5-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2ccnc3n[nH]c(N)c23)cn1
InChIInChI=1S/C20H16F3N7O2/c1-32-14-4-3-11(20(21,22)23)8-13(14)27-19(31)28-15-5-2-10(9-26-15)12-6-7-25-18-16(12)17(24)29-30-18/h2-9H,1H3,(H3,24,25,29,30)(H2,26,27,28,31)
InChIKeyOWYXLFZPAKAKHC-UHFFFAOYSA-N
MW443.39 g/mol
LogP4.27
Rot. Bonds4

About 1-[5-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea

1-[5-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea (PubChem CID 24896713) has the molecular formula C20H16F3N7O2 and a molecular weight of 443.39 g/mol. Its IUPAC name is 1-[5-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
PubChem CID24896713
Molecular FormulaC20H16F3N7O2
Molecular Weight443.39 g/mol
Exact Mass443.13
IUPAC Name1-[5-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2ccnc3n[nH]c(N)c23)cn1
InChIInChI=1S/C20H16F3N7O2/c1-32-14-4-3-11(20(21,22)23)8-13(14)27-19(31)28-15-5-2-10(9-26-15)12-6-7-25-18-16(12)17(24)29-30-18/h2-9H,1H3,(H3,24,25,29,30)(H2,26,27,28,31)
InChIKeyOWYXLFZPAKAKHC-UHFFFAOYSA-N
XLogP4.27
TPSA130.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide
CID 10647512
4-[4-(2-Methoxyphenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine
CID 1387075
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-methoxyphenyl)urea
CID 11552514
N-(2-methoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 44416017
1-(pyridin-3-ylmethyl)-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 49782106
1-(pyridin-4-ylmethyl)-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 49782109
2-(pyridin-3-ylmethyl)-N-(4-(trifluoromethoxy)phenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 49782338
2-methoxy-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 54766778
N-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-2-(trifluoromethoxy)aniline
CID 54767085
5-(4-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59186181
2-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline
CID 60156100
N-(2-methoxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-amine
CID 66548650

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea (CID 24896713) is 1-[5-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea is COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2ccnc3n[nH]c(N)c23)cn1.
What is the InChIKey of 1-[5-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
The InChIKey is OWYXLFZPAKAKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7O2/c1-32-14-4-3-11(20(21,22)23)8-13(14)27-19(31)28-15-5-2-10(9-26-15)12-6-7-25-18-16(12)17(24)29-30-18/h2-9H,1H3,(H3,24,25,29,30)(H2,26,27,28,31).
What are the key properties of 1-[5-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
1-[5-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea has a molecular weight of 443.39 g/mol, XLogP of 4.27, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24896713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).