1-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone

C25H25FN6O — CID 90412438

IUPAC1-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc3c(-c4cncc(NCc5cccc(F)c5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H25FN6O/c1-16(33)32-9-6-18(7-10-32)22-12-21-20(5-8-28-25(21)31-22)23-14-27-15-24(30-23)29-13-17-3-2-4-19(26)11-17/h2-5,8,11-12,14-15,18H,6-7,9-10,13H2,1H3,(H,28,31)(H,29,30)
InChIKeyGELGJWPSJXQTAI-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.50
Rot. Bonds5

About 1-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone

1-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone (PubChem CID 90412438) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is 1-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone
PubChem CID90412438
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name1-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc3c(-c4cncc(NCc5cccc(F)c5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H25FN6O/c1-16(33)32-9-6-18(7-10-32)22-12-21-20(5-8-28-25(21)31-22)23-14-27-15-24(30-23)29-13-17-3-2-4-19(26)11-17/h2-5,8,11-12,14-15,18H,6-7,9-10,13H2,1H3,(H,28,31)(H,29,30)
InChIKeyGELGJWPSJXQTAI-UHFFFAOYSA-N
XLogP4.50
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone (CID 90412438) is 1-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cc3c(-c4cncc(NCc5cccc(F)c5)n4)ccnc3[nH]2)CC1.
What is the InChIKey of 1-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is GELGJWPSJXQTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-16(33)32-9-6-18(7-10-32)22-12-21-20(5-8-28-25(21)31-22)23-14-27-15-24(30-23)29-13-17-3-2-4-19(26)11-17/h2-5,8,11-12,14-15,18H,6-7,9-10,13H2,1H3,(H,28,31)(H,29,30).
What are the key properties of 1-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone?
1-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 444.51 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 90412438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).