N-[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetamide

C22H18F3N7O2 — CID 24896714

IUPACN-[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2ccnc3n[nH]c(N)c23)cc1
InChIInChI=1S/C22H18F3N7O2/c1-11(33)28-16-7-4-13(22(23,24)25)10-17(16)30-21(34)29-14-5-2-12(3-6-14)15-8-9-27-20-18(15)19(26)31-32-20/h2-10H,1H3,(H,28,33)(H2,29,30,34)(H3,26,27,31,32)
InChIKeyDUPQODXHOUKTOK-UHFFFAOYSA-N
MW469.43 g/mol
LogP4.83
Rot. Bonds4

About N-[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetamide

N-[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 24896714) has the molecular formula C22H18F3N7O2 and a molecular weight of 469.43 g/mol. Its IUPAC name is N-[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetamide
PubChem CID24896714
Molecular FormulaC22H18F3N7O2
Molecular Weight469.43 g/mol
Exact Mass469.15
IUPAC NameN-[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2ccnc3n[nH]c(N)c23)cc1
InChIInChI=1S/C22H18F3N7O2/c1-11(33)28-16-7-4-13(22(23,24)25)10-17(16)30-21(34)29-14-5-2-12(3-6-14)15-8-9-27-20-18(15)19(26)31-32-20/h2-10H,1H3,(H,28,33)(H2,29,30,34)(H3,26,27,31,32)
InChIKeyDUPQODXHOUKTOK-UHFFFAOYSA-N
XLogP4.83
TPSA137.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.43
LogP ≤ 54.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11690518
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]acetamide
CID 143593560
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-thiophen-3-ylurea
CID 11602733
1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea
CID 175029449
1-[4-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 146641881
1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(4-fluorophenyl)urea
CID 11661687
1-(2-fluoro-5-methylphenyl)-3-[4-[3-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea
CID 141360769
1-[4-[4-[1-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 146641873
methyl 2-[4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetate
CID 146642042
1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 166169667
2-acetamido-4-[4-[[2-iodo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxamide
CID 70974086
N-[2-[(5-bromo-2-pyridinyl)carbamoylamino]-4-(trifluoromethyl)phenyl]acetamide
CID 67329878

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetamide (CID 24896714) is N-[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetamide is CC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2ccnc3n[nH]c(N)c23)cc1.
What is the InChIKey of N-[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is DUPQODXHOUKTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O2/c1-11(33)28-16-7-4-13(22(23,24)25)10-17(16)30-21(34)29-14-5-2-12(3-6-14)15-8-9-27-20-18(15)19(26)31-32-20/h2-10H,1H3,(H,28,33)(H2,29,30,34)(H3,26,27,31,32).
What are the key properties of N-[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetamide?
N-[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 469.43 g/mol, XLogP of 4.83, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 24896714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).