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

C21H16F3N7O2 — CID 166633393

IUPACN-[3-[(6R)-4-amino-2-cyano-6-methyl-7H-pyrazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)Cn2nc(C#N)cc2C(N)=N1
InChIInChI=1S/C21H16F3N7O2/c1-21(10-31-17(18(26)29-21)7-12(8-25)30-31)14-6-11(2-4-15(14)22)28-19(32)16-5-3-13(9-27-16)33-20(23)24/h2-7,9,20H,10H2,1H3,(H2,26,29)(H,28,32)/t21-/m0/s1
InChIKeyJXQACBKQPQKDBW-NRFANRHFSA-N
MW455.40 g/mol
LogP2.78
Rot. Bonds5

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

N-[3-[(6R)-4-amino-2-cyano-6-methyl-7H-pyrazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide (PubChem CID 166633393) has the molecular formula C21H16F3N7O2 and a molecular weight of 455.40 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-(difluoromethoxy)pyridine-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-(difluoromethoxy)pyridine-2-carboxamide
PubChem CID166633393
Molecular FormulaC21H16F3N7O2
Molecular Weight455.40 g/mol
Exact Mass455.13
IUPAC NameN-[3-[(6R)-4-amino-2-cyano-6-methyl-7H-pyrazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)Cn2nc(C#N)cc2C(N)=N1
InChIInChI=1S/C21H16F3N7O2/c1-21(10-31-17(18(26)29-21)7-12(8-25)30-31)14-6-11(2-4-15(14)22)28-19(32)16-5-3-13(9-27-16)33-20(23)24/h2-7,9,20H,10H2,1H3,(H2,26,29)(H,28,32)/t21-/m0/s1
InChIKeyJXQACBKQPQKDBW-NRFANRHFSA-N
XLogP2.78
TPSA131.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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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-(difluoromethoxy)pyridine-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-(difluoromethoxy)pyridine-2-carboxamide (CID 166633393) is N-[3-[(6R)-4-amino-2-cyano-6-methyl-7H-pyrazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-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-(difluoromethoxy)pyridine-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-(difluoromethoxy)pyridine-2-carboxamide is C[C@@]1(c2cc(NC(=O)c3ccc(OC(F)F)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-(difluoromethoxy)pyridine-2-carboxamide?
The InChIKey is JXQACBKQPQKDBW-NRFANRHFSA-N. The full InChI is InChI=1S/C21H16F3N7O2/c1-21(10-31-17(18(26)29-21)7-12(8-25)30-31)14-6-11(2-4-15(14)22)28-19(32)16-5-3-13(9-27-16)33-20(23)24/h2-7,9,20H,10H2,1H3,(H2,26,29)(H,28,32)/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-(difluoromethoxy)pyridine-2-carboxamide?
N-[3-[(6R)-4-amino-2-cyano-6-methyl-7H-pyrazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide has a molecular weight of 455.40 g/mol, XLogP of 2.78, 5 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-(difluoromethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 166633393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).