2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyridine-3-carboxamide

C26H19F4N9O — CID 122688020

IUPAC2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyridine-3-carboxamide
SMILESN#CC1(C(F)(F)F)C=NC(NCc2ccc(-c3cnc4n[nH]c(N)c4n3)cc2)C(C(=O)Nc2ccc(F)cc2)=C1
InChIInChI=1S/C26H19F4N9O/c27-16-5-7-17(8-6-16)36-24(40)18-9-25(12-31,26(28,29)30)13-35-22(18)33-10-14-1-3-15(4-2-14)19-11-34-23-20(37-19)21(32)38-39-23/h1-9,11,13,22,33H,10H2,(H,36,40)(H3,32,34,38,39)
InChIKeyPWYGBOXTGCFCIY-UHFFFAOYSA-N
MW549.49 g/mol
LogP3.88
Rot. Bonds6

About 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyridine-3-carboxamide

2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyridine-3-carboxamide (PubChem CID 122688020) has the molecular formula C26H19F4N9O and a molecular weight of 549.49 g/mol. Its IUPAC name is 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyridine-3-carboxamide
PubChem CID122688020
Molecular FormulaC26H19F4N9O
Molecular Weight549.49 g/mol
Exact Mass549.16
IUPAC Name2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyridine-3-carboxamide
SMILESN#CC1(C(F)(F)F)C=NC(NCc2ccc(-c3cnc4n[nH]c(N)c4n3)cc2)C(C(=O)Nc2ccc(F)cc2)=C1
InChIInChI=1S/C26H19F4N9O/c27-16-5-7-17(8-6-16)36-24(40)18-9-25(12-31,26(28,29)30)13-35-22(18)33-10-14-1-3-15(4-2-14)19-11-34-23-20(37-19)21(32)38-39-23/h1-9,11,13,22,33H,10H2,(H,36,40)(H3,32,34,38,39)
InChIKeyPWYGBOXTGCFCIY-UHFFFAOYSA-N
XLogP3.88
TPSA157.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.49
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyridine-3-carboxamide with MolForge

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Related Compounds

N-[4-[(cyclopropylamino)methyl]phenyl]-5-fluoropyridine-2-carboxamide
CID 106910526
2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-cyano-N-(3,4-difluorophenyl)pyridine-3-carboxamide
CID 52931830
[1-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-methylpropan-2-yl] carbamate
CID 151046980
4-[5-(aminomethyl)-2-pyridinyl]-N-(4-fluorophenyl)benzamide;2,2,2-trifluoroacetic acid
CID 172895144
[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid
CID 166681391
5-[(4-fluorophenyl)methylamino]-N-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 109281758
2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(4-chlorophenyl)-5-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 121316901
1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(4-fluorophenyl)urea
CID 79531349
N-(4-fluorophenyl)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzamide
CID 133404406
1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(4-fluorophenyl)urea
CID 11661687
N-[4-[5-(diaminomethylideneamino)pyrazin-2-yl]phenyl]-2-(4-fluorophenyl)acetamide
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N-(4-fluorophenyl)-4-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]benzamide
CID 133420283

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyridine-3-carboxamide?
The IUPAC name of 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyridine-3-carboxamide (CID 122688020) is 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyridine-3-carboxamide.
What is the SMILES notation for 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyridine-3-carboxamide?
The canonical SMILES for 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyridine-3-carboxamide is N#CC1(C(F)(F)F)C=NC(NCc2ccc(-c3cnc4n[nH]c(N)c4n3)cc2)C(C(=O)Nc2ccc(F)cc2)=C1.
What is the InChIKey of 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyridine-3-carboxamide?
The InChIKey is PWYGBOXTGCFCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N9O/c27-16-5-7-17(8-6-16)36-24(40)18-9-25(12-31,26(28,29)30)13-35-22(18)33-10-14-1-3-15(4-2-14)19-11-34-23-20(37-19)21(32)38-39-23/h1-9,11,13,22,33H,10H2,(H,36,40)(H3,32,34,38,39).
What are the key properties of 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyridine-3-carboxamide?
2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyridine-3-carboxamide has a molecular weight of 549.49 g/mol, XLogP of 3.88, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyridine-3-carboxamide is sourced from PubChem (CID 122688020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).