1-[4-[4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone

C25H24F2N6O2 — CID 90412517

IUPAC1-[4-[4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC(c2cc3c(-c4cncc(NCc5cc(F)cc(F)c5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H24F2N6O2/c26-17-7-15(8-18(27)9-17)11-30-23-13-28-12-22(31-23)19-1-4-29-25-20(19)10-21(32-25)16-2-5-33(6-3-16)24(35)14-34/h1,4,7-10,12-13,16,34H,2-3,5-6,11,14H2,(H,29,32)(H,30,31)
InChIKeyXBLLWHCLWYQDEX-UHFFFAOYSA-N
MW478.50 g/mol
LogP3.61
Rot. Bonds6

About 1-[4-[4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone

1-[4-[4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 90412517) has the molecular formula C25H24F2N6O2 and a molecular weight of 478.50 g/mol. Its IUPAC name is 1-[4-[4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone
PubChem CID90412517
Molecular FormulaC25H24F2N6O2
Molecular Weight478.50 g/mol
Exact Mass478.19
IUPAC Name1-[4-[4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC(c2cc3c(-c4cncc(NCc5cc(F)cc(F)c5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H24F2N6O2/c26-17-7-15(8-18(27)9-17)11-30-23-13-28-12-22(31-23)19-1-4-29-25-20(19)10-21(32-25)16-2-5-33(6-3-16)24(35)14-34/h1,4,7-10,12-13,16,34H,2-3,5-6,11,14H2,(H,29,32)(H,30,31)
InChIKeyXBLLWHCLWYQDEX-UHFFFAOYSA-N
XLogP3.61
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone (CID 90412517) is 1-[4-[4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone is O=C(CO)N1CCC(c2cc3c(-c4cncc(NCc5cc(F)cc(F)c5)n4)ccnc3[nH]2)CC1.
What is the InChIKey of 1-[4-[4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is XBLLWHCLWYQDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O2/c26-17-7-15(8-18(27)9-17)11-30-23-13-28-12-22(31-23)19-1-4-29-25-20(19)10-21(32-25)16-2-5-33(6-3-16)24(35)14-34/h1,4,7-10,12-13,16,34H,2-3,5-6,11,14H2,(H,29,32)(H,30,31).
What are the key properties of 1-[4-[4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone?
1-[4-[4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 478.50 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 90412517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).