3-[3-chloro-2-[(3S)-3-ethylpyrrolidin-1-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

C30H33ClFN7 — CID 171410069

IUPAC3-[3-chloro-2-[(3S)-3-ethylpyrrolidin-1-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@H]1CCN(c2nccc(-c3[nH]nc4nc(N5CC[C@@H]6[C@H](C5)[C@@]6(CC)c5ccccc5F)cnc34)c2Cl)C1
InChIInChI=1S/C30H33ClFN7/c1-3-18-10-13-39(16-18)29-25(31)19(9-12-33-29)26-27-28(37-36-26)35-24(15-34-27)38-14-11-20-22(17-38)30(20,4-2)21-7-5-6-8-23(21)32/h5-9,12,15,18,20,22H,3-4,10-11,13-14,16-17H2,1-2H3,(H,35,36,37)/t18-,20+,22-,30+/m0/s1
InChIKeyXTDONMKGBRKISK-KSEZAOICSA-N
MW546.09 g/mol
LogP6.25
Rot. Bonds6

About 3-[3-chloro-2-[(3S)-3-ethylpyrrolidin-1-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-[(3S)-3-ethylpyrrolidin-1-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 171410069) has the molecular formula C30H33ClFN7 and a molecular weight of 546.09 g/mol. Its IUPAC name is 3-[3-chloro-2-[(3S)-3-ethylpyrrolidin-1-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-[(3S)-3-ethylpyrrolidin-1-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 CID171410069
Molecular FormulaC30H33ClFN7
Molecular Weight546.09 g/mol
Exact Mass545.25
IUPAC Name3-[3-chloro-2-[(3S)-3-ethylpyrrolidin-1-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@H]1CCN(c2nccc(-c3[nH]nc4nc(N5CC[C@@H]6[C@H](C5)[C@@]6(CC)c5ccccc5F)cnc34)c2Cl)C1
InChIInChI=1S/C30H33ClFN7/c1-3-18-10-13-39(16-18)29-25(31)19(9-12-33-29)26-27-28(37-36-26)35-24(15-34-27)38-14-11-20-22(17-38)30(20,4-2)21-7-5-6-8-23(21)32/h5-9,12,15,18,20,22H,3-4,10-11,13-14,16-17H2,1-2H3,(H,35,36,37)/t18-,20+,22-,30+/m0/s1
InChIKeyXTDONMKGBRKISK-KSEZAOICSA-N
XLogP6.25
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.09
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-chloro-2-[(3S)-3-ethylpyrrolidin-1-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-[(3S)-3-ethylpyrrolidin-1-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-[(3S)-3-ethylpyrrolidin-1-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 171410069) is 3-[3-chloro-2-[(3S)-3-ethylpyrrolidin-1-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-[(3S)-3-ethylpyrrolidin-1-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-[(3S)-3-ethylpyrrolidin-1-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@H]1CCN(c2nccc(-c3[nH]nc4nc(N5CC[C@@H]6[C@H](C5)[C@@]6(CC)c5ccccc5F)cnc34)c2Cl)C1.
What is the InChIKey of 3-[3-chloro-2-[(3S)-3-ethylpyrrolidin-1-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 XTDONMKGBRKISK-KSEZAOICSA-N. The full InChI is InChI=1S/C30H33ClFN7/c1-3-18-10-13-39(16-18)29-25(31)19(9-12-33-29)26-27-28(37-36-26)35-24(15-34-27)38-14-11-20-22(17-38)30(20,4-2)21-7-5-6-8-23(21)32/h5-9,12,15,18,20,22H,3-4,10-11,13-14,16-17H2,1-2H3,(H,35,36,37)/t18-,20+,22-,30+/m0/s1.
What are the key properties of 3-[3-chloro-2-[(3S)-3-ethylpyrrolidin-1-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-[(3S)-3-ethylpyrrolidin-1-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 546.09 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-[(3S)-3-ethylpyrrolidin-1-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 171410069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).