2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(1-methylpiperidin-4-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone

C26H28FN5O — CID 157462808

IUPAC2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(1-methylpiperidin-4-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone
SMILESCN1CCC(c2cnc3c(c2)CN(C(=O)Cc2nc(-c4ccc(F)cc4)ccc2N)C3)CC1
InChIInChI=1S/C26H28FN5O/c1-31-10-8-17(9-11-31)19-12-20-15-32(16-25(20)29-14-19)26(33)13-24-22(28)6-7-23(30-24)18-2-4-21(27)5-3-18/h2-7,12,14,17H,8-11,13,15-16,28H2,1H3
InChIKeyCBXVSKNJSSFJBD-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.76
Rot. Bonds4

About 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(1-methylpiperidin-4-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone

2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(1-methylpiperidin-4-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone (PubChem CID 157462808) has the molecular formula C26H28FN5O and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(1-methylpiperidin-4-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(1-methylpiperidin-4-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone
PubChem CID157462808
Molecular FormulaC26H28FN5O
Molecular Weight445.54 g/mol
Exact Mass445.23
IUPAC Name2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(1-methylpiperidin-4-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone
SMILESCN1CCC(c2cnc3c(c2)CN(C(=O)Cc2nc(-c4ccc(F)cc4)ccc2N)C3)CC1
InChIInChI=1S/C26H28FN5O/c1-31-10-8-17(9-11-31)19-12-20-15-32(16-25(20)29-14-19)26(33)13-24-22(28)6-7-23(30-24)18-2-4-21(27)5-3-18/h2-7,12,14,17H,8-11,13,15-16,28H2,1H3
InChIKeyCBXVSKNJSSFJBD-UHFFFAOYSA-N
XLogP3.76
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(1-methylpiperidin-4-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone?
The IUPAC name of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(1-methylpiperidin-4-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone (CID 157462808) is 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(1-methylpiperidin-4-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone.
What is the SMILES notation for 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(1-methylpiperidin-4-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone?
The canonical SMILES for 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(1-methylpiperidin-4-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone is CN1CCC(c2cnc3c(c2)CN(C(=O)Cc2nc(-c4ccc(F)cc4)ccc2N)C3)CC1.
What is the InChIKey of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(1-methylpiperidin-4-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone?
The InChIKey is CBXVSKNJSSFJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O/c1-31-10-8-17(9-11-31)19-12-20-15-32(16-25(20)29-14-19)26(33)13-24-22(28)6-7-23(30-24)18-2-4-21(27)5-3-18/h2-7,12,14,17H,8-11,13,15-16,28H2,1H3.
What are the key properties of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(1-methylpiperidin-4-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone?
2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(1-methylpiperidin-4-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone has a molecular weight of 445.54 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(1-methylpiperidin-4-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone is sourced from PubChem (CID 157462808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).