1-[4-[[2-[5-[2-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]methyl]piperidin-1-yl]ethanone

C28H30F2N6O2 — CID 174226622

IUPAC1-[4-[[2-[5-[2-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CN2Cc3nc(-c4n[nH]c5ccc(OCCc6cc(F)cc(F)c6)cc45)[nH]c3C2)CC1
InChIInChI=1S/C28H30F2N6O2/c1-17(37)36-7-4-18(5-8-36)14-35-15-25-26(16-35)32-28(31-25)27-23-13-22(2-3-24(23)33-34-27)38-9-6-19-10-20(29)12-21(30)11-19/h2-3,10-13,18H,4-9,14-16H2,1H3,(H,31,32)(H,33,34)
InChIKeyMQEPLIODKSDJRG-UHFFFAOYSA-N
MW520.58 g/mol
LogP4.43
Rot. Bonds7

About 1-[4-[[2-[5-[2-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]methyl]piperidin-1-yl]ethanone

1-[4-[[2-[5-[2-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 174226622) has the molecular formula C28H30F2N6O2 and a molecular weight of 520.58 g/mol. Its IUPAC name is 1-[4-[[2-[5-[2-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-[5-[2-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]methyl]piperidin-1-yl]ethanone
PubChem CID174226622
Molecular FormulaC28H30F2N6O2
Molecular Weight520.58 g/mol
Exact Mass520.24
IUPAC Name1-[4-[[2-[5-[2-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CN2Cc3nc(-c4n[nH]c5ccc(OCCc6cc(F)cc(F)c6)cc45)[nH]c3C2)CC1
InChIInChI=1S/C28H30F2N6O2/c1-17(37)36-7-4-18(5-8-36)14-35-15-25-26(16-35)32-28(31-25)27-23-13-22(2-3-24(23)33-34-27)38-9-6-19-10-20(29)12-21(30)11-19/h2-3,10-13,18H,4-9,14-16H2,1H3,(H,31,32)(H,33,34)
InChIKeyMQEPLIODKSDJRG-UHFFFAOYSA-N
XLogP4.43
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[2-[5-[2-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]methyl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[5-[2-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-[5-[2-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]methyl]piperidin-1-yl]ethanone (CID 174226622) is 1-[4-[[2-[5-[2-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-[5-[2-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-[5-[2-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CN2Cc3nc(-c4n[nH]c5ccc(OCCc6cc(F)cc(F)c6)cc45)[nH]c3C2)CC1.
What is the InChIKey of 1-[4-[[2-[5-[2-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is MQEPLIODKSDJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O2/c1-17(37)36-7-4-18(5-8-36)14-35-15-25-26(16-35)32-28(31-25)27-23-13-22(2-3-24(23)33-34-27)38-9-6-19-10-20(29)12-21(30)11-19/h2-3,10-13,18H,4-9,14-16H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 1-[4-[[2-[5-[2-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]methyl]piperidin-1-yl]ethanone?
1-[4-[[2-[5-[2-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 520.58 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[5-[2-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 174226622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).