N-[3-[(6R)-4-amino-2-cyano-6-methyl-7H-pyrazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

C21H15FN8O — CID 140629024

IUPACN-[3-[(6R)-4-amino-2-cyano-6-methyl-7H-pyrazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2nc(C#N)cc2C(N)=N1
InChIInChI=1S/C21H15FN8O/c1-21(11-30-18(19(25)28-21)7-14(9-24)29-30)15-6-13(3-4-16(15)22)27-20(31)17-5-2-12(8-23)10-26-17/h2-7,10H,11H2,1H3,(H2,25,28)(H,27,31)/t21-/m0/s1
InChIKeyPQYGXBUKYSOKJA-NRFANRHFSA-N
MW414.40 g/mol
LogP2.05
Rot. Bonds3

About N-[3-[(6R)-4-amino-2-cyano-6-methyl-7H-pyrazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

N-[3-[(6R)-4-amino-2-cyano-6-methyl-7H-pyrazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (PubChem CID 140629024) has the molecular formula C21H15FN8O and a molecular weight of 414.40 g/mol. Its IUPAC name is N-[3-[(6R)-4-amino-2-cyano-6-methyl-7H-pyrazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(6R)-4-amino-2-cyano-6-methyl-7H-pyrazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
PubChem CID140629024
Molecular FormulaC21H15FN8O
Molecular Weight414.40 g/mol
Exact Mass414.14
IUPAC NameN-[3-[(6R)-4-amino-2-cyano-6-methyl-7H-pyrazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2nc(C#N)cc2C(N)=N1
InChIInChI=1S/C21H15FN8O/c1-21(11-30-18(19(25)28-21)7-14(9-24)29-30)15-6-13(3-4-16(15)22)27-20(31)17-5-2-12(8-23)10-26-17/h2-7,10H,11H2,1H3,(H2,25,28)(H,27,31)/t21-/m0/s1
InChIKeyPQYGXBUKYSOKJA-NRFANRHFSA-N
XLogP2.05
TPSA145.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(6R)-4-amino-2-cyano-6-methyl-7H-pyrazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The IUPAC name of N-[3-[(6R)-4-amino-2-cyano-6-methyl-7H-pyrazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (CID 140629024) is N-[3-[(6R)-4-amino-2-cyano-6-methyl-7H-pyrazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(6R)-4-amino-2-cyano-6-methyl-7H-pyrazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The canonical SMILES for N-[3-[(6R)-4-amino-2-cyano-6-methyl-7H-pyrazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2nc(C#N)cc2C(N)=N1.
What is the InChIKey of N-[3-[(6R)-4-amino-2-cyano-6-methyl-7H-pyrazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The InChIKey is PQYGXBUKYSOKJA-NRFANRHFSA-N. The full InChI is InChI=1S/C21H15FN8O/c1-21(11-30-18(19(25)28-21)7-14(9-24)29-30)15-6-13(3-4-16(15)22)27-20(31)17-5-2-12(8-23)10-26-17/h2-7,10H,11H2,1H3,(H2,25,28)(H,27,31)/t21-/m0/s1.
What are the key properties of N-[3-[(6R)-4-amino-2-cyano-6-methyl-7H-pyrazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
N-[3-[(6R)-4-amino-2-cyano-6-methyl-7H-pyrazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide has a molecular weight of 414.40 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6R)-4-amino-2-cyano-6-methyl-7H-pyrazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 140629024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).