(5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-ol

C26H27F2N5O2 — CID 158195882

IUPAC(5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-ol
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(O)N1c1ccc(F)c(F)c1)n2C1CC(N)C1
InChIInChI=1S/C26H27F2N5O2/c1-13-25(14(2)35-31-13)15-3-6-22-21(9-15)30-26(33(22)18-10-16(29)11-18)23-7-8-24(34)32(23)17-4-5-19(27)20(28)12-17/h3-6,9,12,16,18,23-24,34H,7-8,10-11,29H2,1-2H3/t16?,18?,23-,24?/m0/s1
InChIKeyGAIIJEREODKGGK-QDPSRHSWSA-N
MW479.53 g/mol
LogP4.91
Rot. Bonds4

About (5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-ol

(5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-ol (PubChem CID 158195882) has the molecular formula C26H27F2N5O2 and a molecular weight of 479.53 g/mol. Its IUPAC name is (5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-ol.

Molecular Properties

Compound Name(5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-ol
PubChem CID158195882
Molecular FormulaC26H27F2N5O2
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name(5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-ol
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(O)N1c1ccc(F)c(F)c1)n2C1CC(N)C1
InChIInChI=1S/C26H27F2N5O2/c1-13-25(14(2)35-31-13)15-3-6-22-21(9-15)30-26(33(22)18-10-16(29)11-18)23-7-8-24(34)32(23)17-4-5-19(27)20(28)12-17/h3-6,9,12,16,18,23-24,34H,7-8,10-11,29H2,1-2H3/t16?,18?,23-,24?/m0/s1
InChIKeyGAIIJEREODKGGK-QDPSRHSWSA-N
XLogP4.91
TPSA93.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-ol with MolForge

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Related Compounds

(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-ol
CID 154964454
3-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclobutane-1-carboxylic acid
CID 154948550
(6R)-6-[1-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one
CID 171414140
4-[2-[1-(3,4-difluorophenyl)-6-methylidenepiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 170058495
[4-[2-[(2S,4S)-1-(3,4-difluorophenyl)-4-fluoro-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate
CID 177380235
(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one;(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one
CID 162058343
4-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 154964409
(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-oxaspiro[3.5]nonan-7-yl)benzimidazol-2-yl]piperidin-2-one
CID 171414195
(4S)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-methylimidazolidin-2-one
CID 171414189
5-[1-(1-acetylpyrrolidin-3-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one
CID 154948428
[4-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate
CID 154948436
(3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-3-fluoropyrrolidin-2-one
CID 177380217

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-ol?
The IUPAC name of (5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-ol (CID 158195882) is (5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-ol.
What is the SMILES notation for (5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-ol?
The canonical SMILES for (5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-ol is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(O)N1c1ccc(F)c(F)c1)n2C1CC(N)C1.
What is the InChIKey of (5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-ol?
The InChIKey is GAIIJEREODKGGK-QDPSRHSWSA-N. The full InChI is InChI=1S/C26H27F2N5O2/c1-13-25(14(2)35-31-13)15-3-6-22-21(9-15)30-26(33(22)18-10-16(29)11-18)23-7-8-24(34)32(23)17-4-5-19(27)20(28)12-17/h3-6,9,12,16,18,23-24,34H,7-8,10-11,29H2,1-2H3/t16?,18?,23-,24?/m0/s1.
What are the key properties of (5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-ol?
(5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-ol has a molecular weight of 479.53 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-ol is sourced from PubChem (CID 158195882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).