2-(dimethylamino)ethyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate

C25H26F2N6O3 — CID 165179632

IUPAC2-(dimethylamino)ethyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(Oc1ccc2[nH]nc(-c3nc4c([nH]3)CN(C(=O)OCCN(C)C)C4)c2c1)c1cc(F)cc(F)c1
InChIInChI=1S/C25H26F2N6O3/c1-14(15-8-16(26)10-17(27)9-15)36-18-4-5-20-19(11-18)23(31-30-20)24-28-21-12-33(13-22(21)29-24)25(34)35-7-6-32(2)3/h4-5,8-11,14H,6-7,12-13H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyVJXCJPPBODNPJD-UHFFFAOYSA-N
MW496.52 g/mol
LogP4.39
Rot. Bonds7

About 2-(dimethylamino)ethyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate

2-(dimethylamino)ethyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 165179632) has the molecular formula C25H26F2N6O3 and a molecular weight of 496.52 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID165179632
Molecular FormulaC25H26F2N6O3
Molecular Weight496.52 g/mol
Exact Mass496.20
IUPAC Name2-(dimethylamino)ethyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(Oc1ccc2[nH]nc(-c3nc4c([nH]3)CN(C(=O)OCCN(C)C)C4)c2c1)c1cc(F)cc(F)c1
InChIInChI=1S/C25H26F2N6O3/c1-14(15-8-16(26)10-17(27)9-15)36-18-4-5-20-19(11-18)23(31-30-20)24-28-21-12-33(13-22(21)29-24)25(34)35-7-6-32(2)3/h4-5,8-11,14H,6-7,12-13H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyVJXCJPPBODNPJD-UHFFFAOYSA-N
XLogP4.39
TPSA99.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(dimethylamino)ethyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (CID 165179632) is 2-(dimethylamino)ethyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is CC(Oc1ccc2[nH]nc(-c3nc4c([nH]3)CN(C(=O)OCCN(C)C)C4)c2c1)c1cc(F)cc(F)c1.
What is the InChIKey of 2-(dimethylamino)ethyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is VJXCJPPBODNPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O3/c1-14(15-8-16(26)10-17(27)9-15)36-18-4-5-20-19(11-18)23(31-30-20)24-28-21-12-33(13-22(21)29-24)25(34)35-7-6-32(2)3/h4-5,8-11,14H,6-7,12-13H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 2-(dimethylamino)ethyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
2-(dimethylamino)ethyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 496.52 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 165179632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).