6-[3-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-benzimidazole

C36H33F4N5 — CID 159579342

IUPAC6-[3-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-benzimidazole
SMILESFC1(F)CC[C@H](c2ncc(-c3ccc(-c4ccc(-c5ccc6nc([C@@H]7CC(F)(F)CN7)[nH]c6c5)c5c4C4CCC4C5)cc3)[nH]2)C1
InChIInChI=1S/C36H33F4N5/c37-35(38)12-11-23(15-35)33-41-17-31(45-33)20-3-1-19(2-4-20)25-9-8-24(27-13-21-5-7-26(21)32(25)27)22-6-10-28-29(14-22)44-34(43-28)30-16-36(39,40)18-42-30/h1-4,6,8-10,14,17,21,23,26,30,42H,5,7,11-13,15-16,18H2,(H,41,45)(H,43,44)/t21?,23-,26?,30-/m0/s1
InChIKeyFJAHFVHGCFAVFB-FTNZMKKYSA-N
MW611.69 g/mol
LogP8.91
Rot. Bonds5

About 6-[3-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-benzimidazole

6-[3-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 159579342) has the molecular formula C36H33F4N5 and a molecular weight of 611.69 g/mol. Its IUPAC name is 6-[3-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-[3-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-benzimidazole
PubChem CID159579342
Molecular FormulaC36H33F4N5
Molecular Weight611.69 g/mol
Exact Mass611.27
IUPAC Name6-[3-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-benzimidazole
SMILESFC1(F)CC[C@H](c2ncc(-c3ccc(-c4ccc(-c5ccc6nc([C@@H]7CC(F)(F)CN7)[nH]c6c5)c5c4C4CCC4C5)cc3)[nH]2)C1
InChIInChI=1S/C36H33F4N5/c37-35(38)12-11-23(15-35)33-41-17-31(45-33)20-3-1-19(2-4-20)25-9-8-24(27-13-21-5-7-26(21)32(25)27)22-6-10-28-29(14-22)44-34(43-28)30-16-36(39,40)18-42-30/h1-4,6,8-10,14,17,21,23,26,30,42H,5,7,11-13,15-16,18H2,(H,41,45)(H,43,44)/t21?,23-,26?,30-/m0/s1
InChIKeyFJAHFVHGCFAVFB-FTNZMKKYSA-N
XLogP8.91
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.69
LogP ≤ 58.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 6-[3-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-benzimidazole with MolForge

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Related Compounds

CID 144634275
CID 144634275
2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[6-[6-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole
CID 90385530
2-[(2S)-4,4-difluoropyrrolidin-2-yl]-6-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole
CID 67106894
methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90201647
2-[(2S)-4,4-difluoropyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole
CID 59669089
methyl N-[(2S)-1-[(2S)-2-[6-[3-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]azocan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 144634142
2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[7-[2-(5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazole
CID 135368762
2-[(3R)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[7-[2-[(6R)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazole;tetrahydrochloride
CID 72550317
2-[(1R,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazole;tetrahydrochloride
CID 126970025
7-[4-(2-cyclopentyl-1H-imidazol-5-yl)-3-fluorophenyl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole;7-[4-(2-cyclopentyl-1H-imidazol-5-yl)-3-fluorophenyl]-2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazole;7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazole;7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole;7-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole;7-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazole
CID 157397000
4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[3H-indene-2,1'-cyclopentane]-1-one
CID 90137531
2-[(2S)-pyrrolidin-2-yl]-6-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazole
CID 59450040

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 6-[3-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-benzimidazole (CID 159579342) is 6-[3-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 6-[3-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 6-[3-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-benzimidazole is FC1(F)CC[C@H](c2ncc(-c3ccc(-c4ccc(-c5ccc6nc([C@@H]7CC(F)(F)CN7)[nH]c6c5)c5c4C4CCC4C5)cc3)[nH]2)C1.
What is the InChIKey of 6-[3-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is FJAHFVHGCFAVFB-FTNZMKKYSA-N. The full InChI is InChI=1S/C36H33F4N5/c37-35(38)12-11-23(15-35)33-41-17-31(45-33)20-3-1-19(2-4-20)25-9-8-24(27-13-21-5-7-26(21)32(25)27)22-6-10-28-29(14-22)44-34(43-28)30-16-36(39,40)18-42-30/h1-4,6,8-10,14,17,21,23,26,30,42H,5,7,11-13,15-16,18H2,(H,41,45)(H,43,44)/t21?,23-,26?,30-/m0/s1.
What are the key properties of 6-[3-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-benzimidazole?
6-[3-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 611.69 g/mol, XLogP of 8.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 159579342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).