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

C29H34FN5O3 — CID 123254693

IUPAC4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESCC(Oc1cc(-c2ccc(N3CCN(C4COC4)CC3)c(F)c2)cc2ncn(C3CC3)c12)C1CNC(=O)C1
InChIInChI=1S/C29H34FN5O3/c1-18(21-13-28(36)31-14-21)38-27-12-20(11-25-29(27)35(17-32-25)22-3-4-22)19-2-5-26(24(30)10-19)34-8-6-33(7-9-34)23-15-37-16-23/h2,5,10-12,17-18,21-23H,3-4,6-9,13-16H2,1H3,(H,31,36)
InChIKeyBYZDSFBJAAKXLB-UHFFFAOYSA-N
MW519.62 g/mol
LogP3.60
Rot. Bonds7

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

4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 123254693) has the molecular formula C29H34FN5O3 and a molecular weight of 519.62 g/mol. Its IUPAC name is 4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
PubChem CID123254693
Molecular FormulaC29H34FN5O3
Molecular Weight519.62 g/mol
Exact Mass519.26
IUPAC Name4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESCC(Oc1cc(-c2ccc(N3CCN(C4COC4)CC3)c(F)c2)cc2ncn(C3CC3)c12)C1CNC(=O)C1
InChIInChI=1S/C29H34FN5O3/c1-18(21-13-28(36)31-14-21)38-27-12-20(11-25-29(27)35(17-32-25)22-3-4-22)19-2-5-26(24(30)10-19)34-8-6-33(7-9-34)23-15-37-16-23/h2,5,10-12,17-18,21-23H,3-4,6-9,13-16H2,1H3,(H,31,36)
InChIKeyBYZDSFBJAAKXLB-UHFFFAOYSA-N
XLogP3.60
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Gsk484
CID 86340175
1-[7-(benzyloxy)-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]-3-ethylurea
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(8S)-N-cyclopropyl-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
CID 15602917
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 122702951
c-Myc inhibitor 10
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4-fluoro-7-methoxy-1-[[(2S)-4-methylmorpholin-2-yl]methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole-5-carboxamide
CID 137551179
2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-N-methyl-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide
CID 138466108
2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide
CID 142541487
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
(4R)-4-[(1R)-1-[7-(1-methylbenzimidazol-5-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241946
(4R)-4-[(1R)-1-[7-(1,2-dimethylbenzimidazol-5-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241974
(8S)-N-(cyclopropylmethyl)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
CID 24992365

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of 4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one (CID 123254693) is 4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for 4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one is CC(Oc1cc(-c2ccc(N3CCN(C4COC4)CC3)c(F)c2)cc2ncn(C3CC3)c12)C1CNC(=O)C1.
What is the InChIKey of 4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is BYZDSFBJAAKXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O3/c1-18(21-13-28(36)31-14-21)38-27-12-20(11-25-29(27)35(17-32-25)22-3-4-22)19-2-5-26(24(30)10-19)34-8-6-33(7-9-34)23-15-37-16-23/h2,5,10-12,17-18,21-23H,3-4,6-9,13-16H2,1H3,(H,31,36).
What are the key properties of 4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one?
4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 519.62 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 123254693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).