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

C25H26FN5O — CID 157177713

IUPAC2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(pyrrolidin-1-ylmethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone
SMILESNc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1Cc2cc(CN3CCCC3)cnc2C1
InChIInChI=1S/C25H26FN5O/c26-20-5-3-18(4-6-20)22-8-7-21(27)23(29-22)12-25(32)31-15-19-11-17(13-28-24(19)16-31)14-30-9-1-2-10-30/h3-8,11,13H,1-2,9-10,12,14-16,27H2
InChIKeyUWHDTYSKWAYZQA-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.55
Rot. Bonds5

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

2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(pyrrolidin-1-ylmethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone (PubChem CID 157177713) has the molecular formula C25H26FN5O and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(pyrrolidin-1-ylmethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(pyrrolidin-1-ylmethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone
PubChem CID157177713
Molecular FormulaC25H26FN5O
Molecular Weight431.52 g/mol
Exact Mass431.21
IUPAC Name2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(pyrrolidin-1-ylmethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone
SMILESNc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1Cc2cc(CN3CCCC3)cnc2C1
InChIInChI=1S/C25H26FN5O/c26-20-5-3-18(4-6-20)22-8-7-21(27)23(29-22)12-25(32)31-15-19-11-17(13-28-24(19)16-31)14-30-9-1-2-10-30/h3-8,11,13H,1-2,9-10,12,14-16,27H2
InChIKeyUWHDTYSKWAYZQA-UHFFFAOYSA-N
XLogP3.55
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-Dihydro-3-[(1-methyl-1H-indol-3-yl)methylene]-2H-pyrrolo[3,2-b]pyridin-2-one
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2-(2-(2-Fluorophenyl)pyridin-4-YL)-1,5,6,7-tetrahydro-4H-pyrrolo(3,2-C)pyridin-4-one
CID 11992146
(3Z)-1,3-Dihydro-3-((1-methyl-1H-indol-3-yl)methylene)-2H-pyrrolo(3,2-b)pyridin-2-one
CID 9943465
(18F)MK-1312
CID 53316847
Pyrrolopyridine, 24
CID 16720095
Pyrrolopyridine, 25
CID 16720200
Pyrrolopyridine, 30
CID 16720208
2-[[(2~{R},5~{R})-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-2-yl]methyl]-3~{H}-isoindol-1-one
CID 73673026
N-[(1s)-2-Amino-1-Phenylethyl]-2-[(4s)-7-(2-Fluoro-4-Pyridinyl)-1-Oxo-1,2,3,4-Tetrahydropyrrolo[1,2-A]pyrazin-4-Yl]acetamide
CID 72696912
1-((3S,8aS)-3-benzyl-hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-3-(1H-indol-3-yl)propan-1-one
CID 44418420
2-[3,5-bis(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-(5-pyrrolidin-3-yl-2-pyridinyl)prop-2-ynyl]acetamide
CID 168273572
1-(2-Methylpropyl)-3-pyridin-3-yliminoindol-2-one
CID 5050002

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(pyrrolidin-1-ylmethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone?
The IUPAC name of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(pyrrolidin-1-ylmethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone (CID 157177713) is 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone?
The canonical SMILES for 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(pyrrolidin-1-ylmethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone is Nc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1Cc2cc(CN3CCCC3)cnc2C1.
What is the InChIKey of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(pyrrolidin-1-ylmethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone?
The InChIKey is UWHDTYSKWAYZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O/c26-20-5-3-18(4-6-20)22-8-7-21(27)23(29-22)12-25(32)31-15-19-11-17(13-28-24(19)16-31)14-30-9-1-2-10-30/h3-8,11,13H,1-2,9-10,12,14-16,27H2.
What are the key properties of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(pyrrolidin-1-ylmethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone?
2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(pyrrolidin-1-ylmethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone has a molecular weight of 431.52 g/mol, XLogP of 3.55, 5 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-(pyrrolidin-1-ylmethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone is sourced from PubChem (CID 157177713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).