3-[3-chloro-2-(1-methylpyrazol-3-yl)-4-pyridinyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine

C28H26ClFN8 — CID 171410265

IUPAC3-[3-chloro-2-(1-methylpyrazol-3-yl)-4-pyridinyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine
SMILESCC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccnc(-c6ccn(C)n6)c5Cl)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C28H26ClFN8/c1-3-28(18-6-4-5-7-20(18)30)17-9-13-38(15-19(17)28)22-14-32-26-24(34-35-27(26)33-22)16-8-11-31-25(23(16)29)21-10-12-37(2)36-21/h4-8,10-12,14,17,19H,3,9,13,15H2,1-2H3,(H,33,34,35)/t17-,19+,28-/m1/s1
InChIKeyRHQWUHUIJZTIEK-JHUILQHCSA-N
MW529.02 g/mol
LogP5.41
Rot. Bonds5

About 3-[3-chloro-2-(1-methylpyrazol-3-yl)-4-pyridinyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine

3-[3-chloro-2-(1-methylpyrazol-3-yl)-4-pyridinyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine (PubChem CID 171410265) has the molecular formula C28H26ClFN8 and a molecular weight of 529.02 g/mol. Its IUPAC name is 3-[3-chloro-2-(1-methylpyrazol-3-yl)-4-pyridinyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name3-[3-chloro-2-(1-methylpyrazol-3-yl)-4-pyridinyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine
PubChem CID171410265
Molecular FormulaC28H26ClFN8
Molecular Weight529.02 g/mol
Exact Mass528.20
IUPAC Name3-[3-chloro-2-(1-methylpyrazol-3-yl)-4-pyridinyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine
SMILESCC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccnc(-c6ccn(C)n6)c5Cl)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C28H26ClFN8/c1-3-28(18-6-4-5-7-20(18)30)17-9-13-38(15-19(17)28)22-14-32-26-24(34-35-27(26)33-22)16-8-11-31-25(23(16)29)21-10-12-37(2)36-21/h4-8,10-12,14,17,19H,3,9,13,15H2,1-2H3,(H,33,34,35)/t17-,19+,28-/m1/s1
InChIKeyRHQWUHUIJZTIEK-JHUILQHCSA-N
XLogP5.41
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.02
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-chloro-2-(1-methylpyrazol-3-yl)-4-pyridinyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-(1-methylpyrazol-3-yl)-4-pyridinyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine?
The IUPAC name of 3-[3-chloro-2-(1-methylpyrazol-3-yl)-4-pyridinyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine (CID 171410265) is 3-[3-chloro-2-(1-methylpyrazol-3-yl)-4-pyridinyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine.
What is the SMILES notation for 3-[3-chloro-2-(1-methylpyrazol-3-yl)-4-pyridinyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine?
The canonical SMILES for 3-[3-chloro-2-(1-methylpyrazol-3-yl)-4-pyridinyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine is CC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccnc(-c6ccn(C)n6)c5Cl)[nH]nc4n3)C[C@@H]21.
What is the InChIKey of 3-[3-chloro-2-(1-methylpyrazol-3-yl)-4-pyridinyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine?
The InChIKey is RHQWUHUIJZTIEK-JHUILQHCSA-N. The full InChI is InChI=1S/C28H26ClFN8/c1-3-28(18-6-4-5-7-20(18)30)17-9-13-38(15-19(17)28)22-14-32-26-24(34-35-27(26)33-22)16-8-11-31-25(23(16)29)21-10-12-37(2)36-21/h4-8,10-12,14,17,19H,3,9,13,15H2,1-2H3,(H,33,34,35)/t17-,19+,28-/m1/s1.
What are the key properties of 3-[3-chloro-2-(1-methylpyrazol-3-yl)-4-pyridinyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine?
3-[3-chloro-2-(1-methylpyrazol-3-yl)-4-pyridinyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine has a molecular weight of 529.02 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-(1-methylpyrazol-3-yl)-4-pyridinyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 171410265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).