3-[2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal

C20H22FN5O — CID 87521478

IUPAC3-[2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cc1c[nH]c2ncc(-c3ccnc(N4CC[C@H](F)C4)c3)nc12
InChIInChI=1S/C20H22FN5O/c1-20(2,12-27)8-14-9-23-19-18(14)25-16(10-24-19)13-3-5-22-17(7-13)26-6-4-15(21)11-26/h3,5,7,9-10,12,15H,4,6,8,11H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyATTWUUQVHAOPNA-HNNXBMFYSA-N
MW367.43 g/mol
LogP3.34
Rot. Bonds5

About 3-[2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal

3-[2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal (PubChem CID 87521478) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is 3-[2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-[2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
PubChem CID87521478
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name3-[2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cc1c[nH]c2ncc(-c3ccnc(N4CC[C@H](F)C4)c3)nc12
InChIInChI=1S/C20H22FN5O/c1-20(2,12-27)8-14-9-23-19-18(14)25-16(10-24-19)13-3-5-22-17(7-13)26-6-4-15(21)11-26/h3,5,7,9-10,12,15H,4,6,8,11H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyATTWUUQVHAOPNA-HNNXBMFYSA-N
XLogP3.34
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
The IUPAC name of 3-[2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal (CID 87521478) is 3-[2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal.
What is the SMILES notation for 3-[2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
The canonical SMILES for 3-[2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal is CC(C)(C=O)Cc1c[nH]c2ncc(-c3ccnc(N4CC[C@H](F)C4)c3)nc12.
What is the InChIKey of 3-[2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
The InChIKey is ATTWUUQVHAOPNA-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22FN5O/c1-20(2,12-27)8-14-9-23-19-18(14)25-16(10-24-19)13-3-5-22-17(7-13)26-6-4-15(21)11-26/h3,5,7,9-10,12,15H,4,6,8,11H2,1-2H3,(H,23,24)/t15-/m0/s1.
What are the key properties of 3-[2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
3-[2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal has a molecular weight of 367.43 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal is sourced from PubChem (CID 87521478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).