2-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-1-[1-(2-methoxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone

C21H22FN5O2 — CID 161479984

IUPAC2-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-1-[1-(2-methoxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone
SMILESCOCCn1ncc2c1CN(C(=O)Cc1nc(-c3ccccc3F)ccc1N)C2
InChIInChI=1S/C21H22FN5O2/c1-29-9-8-27-20-13-26(12-14(20)11-24-27)21(28)10-19-17(23)6-7-18(25-19)15-4-2-3-5-16(15)22/h2-7,11H,8-10,12-13,23H2,1H3
InChIKeyWCIQQVPGXOIZGE-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.40
Rot. Bonds6

About 2-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-1-[1-(2-methoxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone

2-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-1-[1-(2-methoxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone (PubChem CID 161479984) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-1-[1-(2-methoxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone.

Molecular Properties

Compound Name2-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-1-[1-(2-methoxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone
PubChem CID161479984
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name2-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-1-[1-(2-methoxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone
SMILESCOCCn1ncc2c1CN(C(=O)Cc1nc(-c3ccccc3F)ccc1N)C2
InChIInChI=1S/C21H22FN5O2/c1-29-9-8-27-20-13-26(12-14(20)11-24-27)21(28)10-19-17(23)6-7-18(25-19)15-4-2-3-5-16(15)22/h2-7,11H,8-10,12-13,23H2,1H3
InChIKeyWCIQQVPGXOIZGE-UHFFFAOYSA-N
XLogP2.40
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-1-[1-(2-methoxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone?
The IUPAC name of 2-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-1-[1-(2-methoxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone (CID 161479984) is 2-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-1-[1-(2-methoxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone.
What is the SMILES notation for 2-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-1-[1-(2-methoxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone?
The canonical SMILES for 2-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-1-[1-(2-methoxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone is COCCn1ncc2c1CN(C(=O)Cc1nc(-c3ccccc3F)ccc1N)C2.
What is the InChIKey of 2-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-1-[1-(2-methoxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone?
The InChIKey is WCIQQVPGXOIZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-29-9-8-27-20-13-26(12-14(20)11-24-27)21(28)10-19-17(23)6-7-18(25-19)15-4-2-3-5-16(15)22/h2-7,11H,8-10,12-13,23H2,1H3.
What are the key properties of 2-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-1-[1-(2-methoxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone?
2-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-1-[1-(2-methoxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone has a molecular weight of 395.44 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-1-[1-(2-methoxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone is sourced from PubChem (CID 161479984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).