4-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

C29H32F2N4O2 — CID 154964409

IUPAC4-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCCO[C@@H]1CC[C@@H](n2c([C@@H]3CCCN3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)C1
InChIInChI=1S/C29H32F2N4O2/c1-4-36-22-10-8-21(15-22)35-26-12-7-19(28-17(2)33-37-18(28)3)14-25(26)32-29(35)27-6-5-13-34(27)20-9-11-23(30)24(31)16-20/h7,9,11-12,14,16,21-22,27H,4-6,8,10,13,15H2,1-3H3/t21-,22-,27+/m1/s1
InChIKeyOUGNIHZAUZWFBJ-LOYIFYEOSA-N
MW506.60 g/mol
LogP7.06
Rot. Bonds6

About 4-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

4-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 154964409) has the molecular formula C29H32F2N4O2 and a molecular weight of 506.60 g/mol. Its IUPAC name is 4-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID154964409
Molecular FormulaC29H32F2N4O2
Molecular Weight506.60 g/mol
Exact Mass506.25
IUPAC Name4-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCCO[C@@H]1CC[C@@H](n2c([C@@H]3CCCN3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)C1
InChIInChI=1S/C29H32F2N4O2/c1-4-36-22-10-8-21(15-22)35-26-12-7-19(28-17(2)33-37-18(28)3)14-25(26)32-29(35)27-6-5-13-34(27)20-9-11-23(30)24(31)16-20/h7,9,11-12,14,16,21-22,27H,4-6,8,10,13,15H2,1-3H3/t21-,22-,27+/m1/s1
InChIKeyOUGNIHZAUZWFBJ-LOYIFYEOSA-N
XLogP7.06
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 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) is 4-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is CCO[C@@H]1CC[C@@H](n2c([C@@H]3CCCN3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)C1.
What is the InChIKey of 4-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is OUGNIHZAUZWFBJ-LOYIFYEOSA-N. The full InChI is InChI=1S/C29H32F2N4O2/c1-4-36-22-10-8-21(15-22)35-26-12-7-19(28-17(2)33-37-18(28)3)14-25(26)32-29(35)27-6-5-13-34(27)20-9-11-23(30)24(31)16-20/h7,9,11-12,14,16,21-22,27H,4-6,8,10,13,15H2,1-3H3/t21-,22-,27+/m1/s1.
What are the key properties of 4-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 506.60 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 154964409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).