4-[1-[3-cyclopropyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one

C27H33N7O3 — CID 123981528

IUPAC4-[1-[3-cyclopropyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESCC(Oc1cc(-c2ccc(N3CCN(C4COC4)CC3)nn2)cc2ncn(C3CC3)c12)C1CNC(=O)C1
InChIInChI=1S/C27H33N7O3/c1-17(19-12-26(35)28-13-19)37-24-11-18(10-23-27(24)34(16-29-23)20-2-3-20)22-4-5-25(31-30-22)33-8-6-32(7-9-33)21-14-36-15-21/h4-5,10-11,16-17,19-21H,2-3,6-9,12-15H2,1H3,(H,28,35)
InChIKeyFPPKGEFLMKGUMM-UHFFFAOYSA-N
MW503.61 g/mol
LogP2.25
Rot. Bonds7

About 4-[1-[3-cyclopropyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one

4-[1-[3-cyclopropyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 123981528) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 4-[1-[3-cyclopropyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[3-cyclopropyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
PubChem CID123981528
Molecular FormulaC27H33N7O3
Molecular Weight503.61 g/mol
Exact Mass503.26
IUPAC Name4-[1-[3-cyclopropyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESCC(Oc1cc(-c2ccc(N3CCN(C4COC4)CC3)nn2)cc2ncn(C3CC3)c12)C1CNC(=O)C1
InChIInChI=1S/C27H33N7O3/c1-17(19-12-26(35)28-13-19)37-24-11-18(10-23-27(24)34(16-29-23)20-2-3-20)22-4-5-25(31-30-22)33-8-6-32(7-9-33)21-14-36-15-21/h4-5,10-11,16-17,19-21H,2-3,6-9,12-15H2,1H3,(H,28,35)
InChIKeyFPPKGEFLMKGUMM-UHFFFAOYSA-N
XLogP2.25
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[1-[3-cyclopropyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one with MolForge

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Related Compounds

4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 123826159
(4R)-4-[(1R)-1-[3-cyclopropyl-6-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(3-cyclopropyl-6-methylbenzimidazol-4-yl)oxyethyl]pyrrolidin-2-one;1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxetan-3-yl)piperazine
CID 157058809
4-[1-[3-cyclopropyl-6-[1-imino-3-[1-(oxetan-3-yl)piperidin-4-yl]iminopropan-2-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
CID 123245617
4-[1-[3-cyclopropyl-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
CID 123673608
(4R)-4-[(1R)-1-[[5-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(5-piperazin-1-yl-2-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 159681481
(4R)-4-[(1R)-1-[[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(3-methoxy-4-piperazin-1-ylphenyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 158908071
tert-butyl-[(Z)-2-[1-cyclopropyl-7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]benzimidazol-5-yl]-3-iminoprop-1-enyl]azanium
CID 144786696
4-[1-[3-cyclopropyl-6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 123712243
4-[1-[6-(1,3-benzothiazol-6-yl)-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 123702258
(4R)-4-[(1R)-1-[3-cyclopropyl-6-(3-methoxy-4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 162323720
(4R)-4-[(1R)-1-[[6-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-c]pyridin-4-yl]oxy]ethyl]pyrrolidin-2-one
CID 147727589
4-[1-[3-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
CID 123928003

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-cyclopropyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of 4-[1-[3-cyclopropyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one (CID 123981528) is 4-[1-[3-cyclopropyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[3-cyclopropyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for 4-[1-[3-cyclopropyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one is CC(Oc1cc(-c2ccc(N3CCN(C4COC4)CC3)nn2)cc2ncn(C3CC3)c12)C1CNC(=O)C1.
What is the InChIKey of 4-[1-[3-cyclopropyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is FPPKGEFLMKGUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-17(19-12-26(35)28-13-19)37-24-11-18(10-23-27(24)34(16-29-23)20-2-3-20)22-4-5-25(31-30-22)33-8-6-32(7-9-33)21-14-36-15-21/h4-5,10-11,16-17,19-21H,2-3,6-9,12-15H2,1H3,(H,28,35).
What are the key properties of 4-[1-[3-cyclopropyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one?
4-[1-[3-cyclopropyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 503.61 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-cyclopropyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 123981528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).