2-[1-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]ethylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

C28H24FN9O — CID 77457119

IUPAC2-[1-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]ethylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
SMILESCC(NC(=O)c1cc(C#N)cnc1NC(C)c1ccc(-c2cnc3n[nH]c(N)c3n2)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H24FN9O/c1-15(18-3-5-20(6-4-18)23-14-33-27-24(36-23)25(31)37-38-27)34-26-22(11-17(12-30)13-32-26)28(39)35-16(2)19-7-9-21(29)10-8-19/h3-11,13-16H,1-2H3,(H,32,34)(H,35,39)(H3,31,33,37,38)
InChIKeyYCPPIZRKVGJKBH-UHFFFAOYSA-N
MW521.56 g/mol
LogP4.67
Rot. Bonds7

About 2-[1-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]ethylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

2-[1-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]ethylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (PubChem CID 77457119) has the molecular formula C28H24FN9O and a molecular weight of 521.56 g/mol. Its IUPAC name is 2-[1-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]ethylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[1-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]ethylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
PubChem CID77457119
Molecular FormulaC28H24FN9O
Molecular Weight521.56 g/mol
Exact Mass521.21
IUPAC Name2-[1-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]ethylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
SMILESCC(NC(=O)c1cc(C#N)cnc1NC(C)c1ccc(-c2cnc3n[nH]c(N)c3n2)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H24FN9O/c1-15(18-3-5-20(6-4-18)23-14-33-27-24(36-23)25(31)37-38-27)34-26-22(11-17(12-30)13-32-26)28(39)35-16(2)19-7-9-21(29)10-8-19/h3-11,13-16H,1-2H3,(H,32,34)(H,35,39)(H3,31,33,37,38)
InChIKeyYCPPIZRKVGJKBH-UHFFFAOYSA-N
XLogP4.67
TPSA158.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.56
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]ethylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-[1-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]ethylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (CID 77457119) is 2-[1-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]ethylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[1-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]ethylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[1-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]ethylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is CC(NC(=O)c1cc(C#N)cnc1NC(C)c1ccc(-c2cnc3n[nH]c(N)c3n2)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[1-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]ethylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is YCPPIZRKVGJKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN9O/c1-15(18-3-5-20(6-4-18)23-14-33-27-24(36-23)25(31)37-38-27)34-26-22(11-17(12-30)13-32-26)28(39)35-16(2)19-7-9-21(29)10-8-19/h3-11,13-16H,1-2H3,(H,32,34)(H,35,39)(H3,31,33,37,38).
What are the key properties of 2-[1-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]ethylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
2-[1-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]ethylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 521.56 g/mol, XLogP of 4.67, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]ethylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 77457119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).