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

C22H19Cl2N7O2 — CID 163364443

IUPAC3-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-3-hydroxypropanenitrile
SMILESCC(Oc1ccc2[nH]nc(-c3nc4c([nH]3)CN(C(O)CC#N)C4)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C22H19Cl2N7O2/c1-11(20-14(23)7-26-8-15(20)24)33-12-2-3-16-13(6-12)21(30-29-16)22-27-17-9-31(10-18(17)28-22)19(32)4-5-25/h2-3,6-8,11,19,32H,4,9-10H2,1H3,(H,27,28)(H,29,30)
InChIKeyUNZSNDHHOWSPSP-UHFFFAOYSA-N
MW484.35 g/mol
LogP4.34
Rot. Bonds6

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

3-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-3-hydroxypropanenitrile (PubChem CID 163364443) has the molecular formula C22H19Cl2N7O2 and a molecular weight of 484.35 g/mol. Its IUPAC name is 3-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-3-hydroxypropanenitrile.

Molecular Properties

Compound Name3-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-3-hydroxypropanenitrile
PubChem CID163364443
Molecular FormulaC22H19Cl2N7O2
Molecular Weight484.35 g/mol
Exact Mass483.10
IUPAC Name3-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-3-hydroxypropanenitrile
SMILESCC(Oc1ccc2[nH]nc(-c3nc4c([nH]3)CN(C(O)CC#N)C4)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C22H19Cl2N7O2/c1-11(20-14(23)7-26-8-15(20)24)33-12-2-3-16-13(6-12)21(30-29-16)22-27-17-9-31(10-18(17)28-22)19(32)4-5-25/h2-3,6-8,11,19,32H,4,9-10H2,1H3,(H,27,28)(H,29,30)
InChIKeyUNZSNDHHOWSPSP-UHFFFAOYSA-N
XLogP4.34
TPSA126.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-3-hydroxypropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-3-hydroxypropanenitrile?
The IUPAC name of 3-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-3-hydroxypropanenitrile (CID 163364443) is 3-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-3-hydroxypropanenitrile.
What is the SMILES notation for 3-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-3-hydroxypropanenitrile?
The canonical SMILES for 3-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-3-hydroxypropanenitrile is CC(Oc1ccc2[nH]nc(-c3nc4c([nH]3)CN(C(O)CC#N)C4)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 3-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-3-hydroxypropanenitrile?
The InChIKey is UNZSNDHHOWSPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N7O2/c1-11(20-14(23)7-26-8-15(20)24)33-12-2-3-16-13(6-12)21(30-29-16)22-27-17-9-31(10-18(17)28-22)19(32)4-5-25/h2-3,6-8,11,19,32H,4,9-10H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 3-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-3-hydroxypropanenitrile?
3-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-3-hydroxypropanenitrile has a molecular weight of 484.35 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-3-hydroxypropanenitrile is sourced from PubChem (CID 163364443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).