(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyloxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one

C29H31FN4O3 — CID 147301256

IUPAC(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyloxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2C(=O)CC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCOC(C)C2)cc1F
InChIInChI=1S/C29H31FN4O3/c1-16-5-7-21(15-23(16)30)33-26(9-10-27(33)35)29-31-24-14-20(28-18(3)32-37-19(28)4)6-8-25(24)34(29)22-11-12-36-17(2)13-22/h5-8,14-15,17,22,26H,9-13H2,1-4H3/t17?,22?,26-/m0/s1
InChIKeyCWCYAHIPMVQJKK-OMUJPZFUSA-N
MW502.59 g/mol
LogP6.36
Rot. Bonds4

About (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyloxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one

(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyloxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one (PubChem CID 147301256) has the molecular formula C29H31FN4O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyloxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyloxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one
PubChem CID147301256
Molecular FormulaC29H31FN4O3
Molecular Weight502.59 g/mol
Exact Mass502.24
IUPAC Name(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyloxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2C(=O)CC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCOC(C)C2)cc1F
InChIInChI=1S/C29H31FN4O3/c1-16-5-7-21(15-23(16)30)33-26(9-10-27(33)35)29-31-24-14-20(28-18(3)32-37-19(28)4)6-8-25(24)34(29)22-11-12-36-17(2)13-22/h5-8,14-15,17,22,26H,9-13H2,1-4H3/t17?,22?,26-/m0/s1
InChIKeyCWCYAHIPMVQJKK-OMUJPZFUSA-N
XLogP6.36
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 134457181
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
(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 134457333
(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]pyrrolidin-2-one
CID 134457832
(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)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate
CID 154948436
1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 154948593
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
(5S)-1-(3,4-difluorophenyl)-5-[1-(4-hydroxycyclohexyl)-5-[3-(hydroxymethyl)-5-methyl-1,2-oxazol-4-yl]benzimidazol-2-yl]pyrrolidin-2-one
CID 134457668
1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one
CID 139035552
(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-oxopropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 142331181
(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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyloxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyloxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one (CID 147301256) is (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyloxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyloxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyloxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one is Cc1ccc(N2C(=O)CC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCOC(C)C2)cc1F.
What is the InChIKey of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyloxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one?
The InChIKey is CWCYAHIPMVQJKK-OMUJPZFUSA-N. The full InChI is InChI=1S/C29H31FN4O3/c1-16-5-7-21(15-23(16)30)33-26(9-10-27(33)35)29-31-24-14-20(28-18(3)32-37-19(28)4)6-8-25(24)34(29)22-11-12-36-17(2)13-22/h5-8,14-15,17,22,26H,9-13H2,1-4H3/t17?,22?,26-/m0/s1.
What are the key properties of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyloxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one?
(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyloxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one has a molecular weight of 502.59 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyloxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 147301256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).