1-cyclopropyl-5-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7-(1-pyrrolidin-3-ylethoxy)benzimidazole

C29H36FN5O2 — CID 123432608

IUPAC1-cyclopropyl-5-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7-(1-pyrrolidin-3-ylethoxy)benzimidazole
SMILESCC(Oc1cc(-c2ccc(N3CCN(C4COC4)CC3)c(F)c2)cc2ncn(C3CC3)c12)C1CCNC1
InChIInChI=1S/C29H36FN5O2/c1-19(21-6-7-31-15-21)37-28-14-22(13-26-29(28)35(18-32-26)23-3-4-23)20-2-5-27(25(30)12-20)34-10-8-33(9-11-34)24-16-36-17-24/h2,5,12-14,18-19,21,23-24,31H,3-4,6-11,15-17H2,1H3
InChIKeyVJXVAUAIJVYABN-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.07
Rot. Bonds7

About 1-cyclopropyl-5-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7-(1-pyrrolidin-3-ylethoxy)benzimidazole

1-cyclopropyl-5-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7-(1-pyrrolidin-3-ylethoxy)benzimidazole (PubChem CID 123432608) has the molecular formula C29H36FN5O2 and a molecular weight of 505.64 g/mol. Its IUPAC name is 1-cyclopropyl-5-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7-(1-pyrrolidin-3-ylethoxy)benzimidazole.

Molecular Properties

Compound Name1-cyclopropyl-5-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7-(1-pyrrolidin-3-ylethoxy)benzimidazole
PubChem CID123432608
Molecular FormulaC29H36FN5O2
Molecular Weight505.64 g/mol
Exact Mass505.29
IUPAC Name1-cyclopropyl-5-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7-(1-pyrrolidin-3-ylethoxy)benzimidazole
SMILESCC(Oc1cc(-c2ccc(N3CCN(C4COC4)CC3)c(F)c2)cc2ncn(C3CC3)c12)C1CCNC1
InChIInChI=1S/C29H36FN5O2/c1-19(21-6-7-31-15-21)37-28-14-22(13-26-29(28)35(18-32-26)23-3-4-23)20-2-5-27(25(30)12-20)34-10-8-33(9-11-34)24-16-36-17-24/h2,5,12-14,18-19,21,23-24,31H,3-4,6-11,15-17H2,1H3
InChIKeyVJXVAUAIJVYABN-UHFFFAOYSA-N
XLogP4.07
TPSA54.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[7-(benzyloxy)-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]-3-ethylurea
CID 21366049
1-Benzyl-7-methoxy-2-piperazin-1-ylbenzimidazole
CID 11723654
2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1H-benzimidazol-4-yl]oxy]-N,N-dimethylethanamine
CID 46881927
1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxy-3-methylbenzimidazol-5-yl)-2-pyridinyl]ethyl]urea
CID 164536639
1-Benzyl-4-methoxy-2-piperazin-1-ylbenzimidazole
CID 10853289
(8S)-5-(methoxymethyl)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole
CID 15602916
2-(4-isopropylphenyl)-7-methoxy-1-(2-methoxyethyl)-5-(trifluoromethyl)-1H-benzo[d]imidazole
CID 49864756
5-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridin-2-amine
CID 56676780
1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-(3-(1-(pyrrolidin-3-yl)-1H-benzo[d]imidazol-6-yl)phenoxy)propan-2-ol
CID 86729278
3-fluoro-4-[5-(4-methylphenyl)-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647437
4-[5-(2-fluoro-4-methylphenyl)-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647441
6-(4-fluorophenyl)-5-(4-methylphenyl)-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridine
CID 118647564

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7-(1-pyrrolidin-3-ylethoxy)benzimidazole?
The IUPAC name of 1-cyclopropyl-5-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7-(1-pyrrolidin-3-ylethoxy)benzimidazole (CID 123432608) is 1-cyclopropyl-5-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7-(1-pyrrolidin-3-ylethoxy)benzimidazole.
What is the SMILES notation for 1-cyclopropyl-5-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7-(1-pyrrolidin-3-ylethoxy)benzimidazole?
The canonical SMILES for 1-cyclopropyl-5-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7-(1-pyrrolidin-3-ylethoxy)benzimidazole is CC(Oc1cc(-c2ccc(N3CCN(C4COC4)CC3)c(F)c2)cc2ncn(C3CC3)c12)C1CCNC1.
What is the InChIKey of 1-cyclopropyl-5-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7-(1-pyrrolidin-3-ylethoxy)benzimidazole?
The InChIKey is VJXVAUAIJVYABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O2/c1-19(21-6-7-31-15-21)37-28-14-22(13-26-29(28)35(18-32-26)23-3-4-23)20-2-5-27(25(30)12-20)34-10-8-33(9-11-34)24-16-36-17-24/h2,5,12-14,18-19,21,23-24,31H,3-4,6-11,15-17H2,1H3.
What are the key properties of 1-cyclopropyl-5-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7-(1-pyrrolidin-3-ylethoxy)benzimidazole?
1-cyclopropyl-5-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7-(1-pyrrolidin-3-ylethoxy)benzimidazole has a molecular weight of 505.64 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7-(1-pyrrolidin-3-ylethoxy)benzimidazole is sourced from PubChem (CID 123432608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).