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

C25H25Cl2N7O3 — CID 163364423

IUPAC1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
SMILESC[C@@H](Oc1ccc2[nH]nc(-c3nc4c([nH]3)CN(C(=O)CN3CC[C@H](O)C3)C4)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H25Cl2N7O3/c1-13(23-17(26)7-28-8-18(23)27)37-15-2-3-19-16(6-15)24(32-31-19)25-29-20-10-34(11-21(20)30-25)22(36)12-33-5-4-14(35)9-33/h2-3,6-8,13-14,35H,4-5,9-12H2,1H3,(H,29,30)(H,31,32)/t13-,14+/m1/s1
InChIKeyUBUZXCJZPYXKSF-KGLIPLIRSA-N
MW542.43 g/mol
LogP3.70
Rot. Bonds6

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

1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 163364423) has the molecular formula C25H25Cl2N7O3 and a molecular weight of 542.43 g/mol. Its IUPAC name is 1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
PubChem CID163364423
Molecular FormulaC25H25Cl2N7O3
Molecular Weight542.43 g/mol
Exact Mass541.14
IUPAC Name1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
SMILESC[C@@H](Oc1ccc2[nH]nc(-c3nc4c([nH]3)CN(C(=O)CN3CC[C@H](O)C3)C4)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H25Cl2N7O3/c1-13(23-17(26)7-28-8-18(23)27)37-15-2-3-19-16(6-15)24(32-31-19)25-29-20-10-34(11-21(20)30-25)22(36)12-33-5-4-14(35)9-33/h2-3,6-8,13-14,35H,4-5,9-12H2,1H3,(H,29,30)(H,31,32)/t13-,14+/m1/s1
InChIKeyUBUZXCJZPYXKSF-KGLIPLIRSA-N
XLogP3.70
TPSA123.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.43
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone (CID 163364423) is 1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone is C[C@@H](Oc1ccc2[nH]nc(-c3nc4c([nH]3)CN(C(=O)CN3CC[C@H](O)C3)C4)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is UBUZXCJZPYXKSF-KGLIPLIRSA-N. The full InChI is InChI=1S/C25H25Cl2N7O3/c1-13(23-17(26)7-28-8-18(23)27)37-15-2-3-19-16(6-15)24(32-31-19)25-29-20-10-34(11-21(20)30-25)22(36)12-33-5-4-14(35)9-33/h2-3,6-8,13-14,35H,4-5,9-12H2,1H3,(H,29,30)(H,31,32)/t13-,14+/m1/s1.
What are the key properties of 1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?
1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 542.43 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 163364423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).