5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-(1-methylpiperidin-4-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole

C25H27Cl2N7O — CID 163364466

IUPAC5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-(1-methylpiperidin-4-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole
SMILESCC(Oc1ccc2[nH]nc(-c3nc4c([nH]3)CN(C3CCN(C)CC3)C4)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H27Cl2N7O/c1-14(23-18(26)10-28-11-19(23)27)35-16-3-4-20-17(9-16)24(32-31-20)25-29-21-12-34(13-22(21)30-25)15-5-7-33(2)8-6-15/h3-4,9-11,14-15H,5-8,12-13H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyZZVOCTQPMMFDGS-UHFFFAOYSA-N
MW512.45 g/mol
LogP5.20
Rot. Bonds5

About 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-(1-methylpiperidin-4-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole

5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-(1-methylpiperidin-4-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole (PubChem CID 163364466) has the molecular formula C25H27Cl2N7O and a molecular weight of 512.45 g/mol. Its IUPAC name is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-(1-methylpiperidin-4-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole.

Molecular Properties

Compound Name5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-(1-methylpiperidin-4-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole
PubChem CID163364466
Molecular FormulaC25H27Cl2N7O
Molecular Weight512.45 g/mol
Exact Mass511.17
IUPAC Name5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-(1-methylpiperidin-4-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole
SMILESCC(Oc1ccc2[nH]nc(-c3nc4c([nH]3)CN(C3CCN(C)CC3)C4)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H27Cl2N7O/c1-14(23-18(26)10-28-11-19(23)27)35-16-3-4-20-17(9-16)24(32-31-20)25-29-21-12-34(13-22(21)30-25)15-5-7-33(2)8-6-15/h3-4,9-11,14-15H,5-8,12-13H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyZZVOCTQPMMFDGS-UHFFFAOYSA-N
XLogP5.20
TPSA85.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.45
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-(1-methylpiperidin-4-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole?
The IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-(1-methylpiperidin-4-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole (CID 163364466) is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-(1-methylpiperidin-4-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole.
What is the SMILES notation for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-(1-methylpiperidin-4-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole?
The canonical SMILES for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-(1-methylpiperidin-4-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole is CC(Oc1ccc2[nH]nc(-c3nc4c([nH]3)CN(C3CCN(C)CC3)C4)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-(1-methylpiperidin-4-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole?
The InChIKey is ZZVOCTQPMMFDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N7O/c1-14(23-18(26)10-28-11-19(23)27)35-16-3-4-20-17(9-16)24(32-31-20)25-29-21-12-34(13-22(21)30-25)15-5-7-33(2)8-6-15/h3-4,9-11,14-15H,5-8,12-13H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-(1-methylpiperidin-4-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole?
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-(1-methylpiperidin-4-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole has a molecular weight of 512.45 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-(1-methylpiperidin-4-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole is sourced from PubChem (CID 163364466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).